(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen

C155H161F8N55O26S — CID 159802636

IUPAC(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.[H][H]
InChIInChI=1S/C28H30FN9O4.C27H29N9O5.C26H26F2N10O4.C26H27FN10O4.C25H24F2N10O4.C23H23F2N7O5S.H2/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29;1-15(36-14-30-23-22(36)25(39)35(27(40)33(23)2)12-19(37)13-41-3)24(38)32-21-6-4-5-20(31-21)18-8-28-26(29-9-18)34-10-16-7-17(16)11-34;1-4-15(39)9-37-23(41)20-21(35(3)25(37)42)32-12-38(20)13(2)22(40)34-19-8-29-7-18(33-19)14-5-30-24(31-6-14)36-10-16-17(11-36)26(16,27)28;1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27;1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27;1-12-5-13(6-26-18(12)23(2,24)25)20-29-15(10-38-20)28-16(34)8-31-11-27-19-17(31)21(35)32(22(36)30(19)3)7-14(33)9-37-4;/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,31,32,38);5-8,12-13,16-17H,4,9-11H2,1-3H3,(H,33,34,40);5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39);4-7,11,13,15-16H,8-10H2,1-3H3,(H,32,33,39);5-6,10-11H,7-9H2,1-4H3,(H,28,34);1H/t15-,17?,18?,28?;15-,16?,17?;13-,16?,17?;14-,15?,16?,26?;13-,15?,16?;;/m00000../s1
InChIKeyNJZHZEOAASXGNU-DLVSYOTRSA-N
MW3394.40 g/mol
LogP6.66
Rot. Bonds48

About (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen (PubChem CID 159802636) has the molecular formula C155H161F8N55O26S and a molecular weight of 3394.40 g/mol. Its IUPAC name is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen
PubChem CID159802636
Molecular FormulaC155H161F8N55O26S
Molecular Weight3394.40 g/mol
Exact Mass3392.26
IUPAC Name(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.[H][H]
InChIInChI=1S/C28H30FN9O4.C27H29N9O5.C26H26F2N10O4.C26H27FN10O4.C25H24F2N10O4.C23H23F2N7O5S.H2/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29;1-15(36-14-30-23-22(36)25(39)35(27(40)33(23)2)12-19(37)13-41-3)24(38)32-21-6-4-5-20(31-21)18-8-28-26(29-9-18)34-10-16-7-17(16)11-34;1-4-15(39)9-37-23(41)20-21(35(3)25(37)42)32-12-38(20)13(2)22(40)34-19-8-29-7-18(33-19)14-5-30-24(31-6-14)36-10-16-17(11-36)26(16,27)28;1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27;1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27;1-12-5-13(6-26-18(12)23(2,24)25)20-29-15(10-38-20)28-16(34)8-31-11-27-19-17(31)21(35)32(22(36)30(19)3)7-14(33)9-37-4;/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,31,32,38);5-8,12-13,16-17H,4,9-11H2,1-3H3,(H,33,34,40);5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39);4-7,11,13,15-16H,8-10H2,1-3H3,(H,32,33,39);5-6,10-11H,7-9H2,1-4H3,(H,28,34);1H/t15-,17?,18?,28?;15-,16?,17?;13-,16?,17?;14-,15?,16?,26?;13-,15?,16?;;/m00000../s1
InChIKeyNJZHZEOAASXGNU-DLVSYOTRSA-N
XLogP6.66
TPSA940.40 Ų
H-Bond Donors6
H-Bond Acceptors76
Rotatable Bonds48
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003394.40
LogP ≤ 56.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1076

Analyze (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen with MolForge

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Related Compounds

(2S)-N-(2-(6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl)thiazol-4-yl)-2-(3-methyl-2,6-dioxo-1-(2-oxopropyl)-1,2,3,6-tetrahydro-7H-purin-7-yl)propanamide
CID 118961109
(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
CID 118961414
(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 118961489
(2S)-N-[2-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 130464548
N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 130464551
(2S)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 130464566
(2S)-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]propanamide
CID 130467874
N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
CID 141641336
N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide
CID 141641339
N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 141641371
(2S)-N-[2-[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
CID 146289457
CID 157124446
CID 157124446

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen?
The IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen (CID 159802636) is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen.
What is the SMILES notation for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen?
The canonical SMILES for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)cn3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2csc(-c3cnc(C(C)(F)F)c(C)c3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.[H][H].
What is the InChIKey of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen?
The InChIKey is NJZHZEOAASXGNU-DLVSYOTRSA-N. The full InChI is InChI=1S/C28H30FN9O4.C27H29N9O5.C26H26F2N10O4.C26H27FN10O4.C25H24F2N10O4.C23H23F2N7O5S.H2/c1-5-16(39)11-37-26(41)23-24(35(4)27(37)42)32-14-38(23)15(2)25(40)34-21-8-6-7-19(33-21)20-9-31-22(10-30-20)36-12-17-18(13-36)28(17,3)29;1-15(36-14-30-23-22(36)25(39)35(27(40)33(23)2)12-19(37)13-41-3)24(38)32-21-6-4-5-20(31-21)18-8-28-26(29-9-18)34-10-16-7-17(16)11-34;1-4-15(39)9-37-23(41)20-21(35(3)25(37)42)32-12-38(20)13(2)22(40)34-19-8-29-7-18(33-19)14-5-30-24(31-6-14)36-10-16-17(11-36)26(16,27)28;1-13(38)9-36-24(40)21-22(34(4)25(36)41)31-12-37(21)14(2)23(39)33-19-7-28-5-18(32-19)17-6-30-20(8-29-17)35-10-15-16(11-35)26(15,3)27;1-12(38)8-36-22(40)19-20(34(3)24(36)41)31-11-37(19)13(2)21(39)33-18-7-28-6-17(32-18)14-4-29-23(30-5-14)35-9-15-16(10-35)25(15,26)27;1-12-5-13(6-26-18(12)23(2,24)25)20-29-15(10-38-20)28-16(34)8-31-11-27-19-17(31)21(35)32(22(36)30(19)3)7-14(33)9-37-4;/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,33,34,40);4-6,8-9,14-17H,7,10-13H2,1-3H3,(H,31,32,38);5-8,12-13,16-17H,4,9-11H2,1-3H3,(H,33,34,40);5-8,12,14-16H,9-11H2,1-4H3,(H,32,33,39);4-7,11,13,15-16H,8-10H2,1-3H3,(H,32,33,39);5-6,10-11H,7-9H2,1-4H3,(H,28,34);1H/t15-,17?,18?,28?;15-,16?,17?;13-,16?,17?;14-,15?,16?,26?;13-,15?,16?;;/m00000../s1.
What are the key properties of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen?
(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen has a molecular weight of 3394.40 g/mol, XLogP of 6.66, 48 rotatable bonds, 6 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-N-[6-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[6-[5-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;molecular hydrogen is sourced from PubChem (CID 159802636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).