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

C121H124F5N43O20S3 — CID 157379989

IUPAC(2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(C)(F)F)nc2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H29FN10O4.C25H26N8O4S.C24H24F2N8O4.C24H25N9O4S.C21H20F2N8O4S/c1-5-16(39)10-37-24(41)20-22(35(4)26(37)42)32-13-38(20)14(2)23(40)34-19-6-7-29-21(33-19)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,3)28;1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31;1-5-15(35)10-34-22(37)20-21(32(4)23(34)38)29-12-33(20)11-19(36)31-18-9-27-8-17(30-18)14-6-16(24(3,25)26)13(2)28-7-14;1-12(34)7-32-22(36)18-19(30(3)24(32)37)27-11-33(18)13(2)20(35)28-17-10-38-21(29-17)16-5-25-23(26-6-16)31-8-14-4-15(14)9-31;1-10(32)7-30-18(34)13-16(29(4)20(30)35)26-8-31(13)11(2)17(33)28-15-14(36-9-27-15)12-5-24-19(25-6-12)21(3,22)23/h6-9,13-14,17-18H,5,10-12H2,1-4H3,(H,29,33,34,40);4-5,7,11-12,14,16-17H,6,8-10H2,1-3H3,(H,28,35);6-9,12H,5,10-11H2,1-4H3,(H,30,31,36);5-6,10-11,13-15H,4,7-9H2,1-3H3,(H,28,35);5-6,8-9,11H,7H2,1-4H3,(H,28,33)/t14-,17?,18?,27?;14-,16?,17?;;13-,14?,15?;11-/m00.00/s1
InChIKeyBKTOTRJEQIFNDL-IQUUWXNYSA-N
MW2691.79 g/mol
LogP7.33
Rot. Bonds37

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

(2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (PubChem CID 157379989) has the molecular formula C121H124F5N43O20S3 and a molecular weight of 2691.79 g/mol. Its IUPAC name is (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
PubChem CID157379989
Molecular FormulaC121H124F5N43O20S3
Molecular Weight2691.79 g/mol
Exact Mass2689.91
IUPAC Name(2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(C)(F)F)nc2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O
InChIInChI=1S/C27H29FN10O4.C25H26N8O4S.C24H24F2N8O4.C24H25N9O4S.C21H20F2N8O4S/c1-5-16(39)10-37-24(41)20-22(35(4)26(37)42)32-13-38(20)14(2)23(40)34-19-6-7-29-21(33-19)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,3)28;1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31;1-5-15(35)10-34-22(37)20-21(32(4)23(34)38)29-12-33(20)11-19(36)31-18-9-27-8-17(30-18)14-6-16(24(3,25)26)13(2)28-7-14;1-12(34)7-32-22(36)18-19(30(3)24(32)37)27-11-33(18)13(2)20(35)28-17-10-38-21(29-17)16-5-25-23(26-6-16)31-8-14-4-15(14)9-31;1-10(32)7-30-18(34)13-16(29(4)20(30)35)26-8-31(13)11(2)17(33)28-15-14(36-9-27-15)12-5-24-19(25-6-12)21(3,22)23/h6-9,13-14,17-18H,5,10-12H2,1-4H3,(H,29,33,34,40);4-5,7,11-12,14,16-17H,6,8-10H2,1-3H3,(H,28,35);6-9,12H,5,10-11H2,1-4H3,(H,30,31,36);5-6,10-11,13-15H,4,7-9H2,1-3H3,(H,28,35);5-6,8-9,11H,7H2,1-4H3,(H,28,33)/t14-,17?,18?,27?;14-,16?,17?;;13-,14?,15?;11-/m00.00/s1
InChIKeyBKTOTRJEQIFNDL-IQUUWXNYSA-N
XLogP7.33
TPSA743.02 Ų
H-Bond Donors5
H-Bond Acceptors61
Rotatable Bonds37
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002691.79
LogP ≤ 57.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1061

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

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Related Compounds

2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
CID 118960990
(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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyridin-3-yl]-1,3-thiazol-4-yl]propanamide
CID 118961124
2-[3-methyl-2,6-dioxo-1-(pyridin-2-ylmethyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]acetamide
CID 118961133
(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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
CID 130464553
(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)-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-dioxopurin-7-yl)propanamide
CID 130467843
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide (CID 157379989) is (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ncsc2-c2cnc(C(C)(F)F)nc2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2CC(=O)Nc2cncc(-c3cnc(C)c(C(C)(F)F)c3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
The InChIKey is BKTOTRJEQIFNDL-IQUUWXNYSA-N. The full InChI is InChI=1S/C27H29FN10O4.C25H26N8O4S.C24H24F2N8O4.C24H25N9O4S.C21H20F2N8O4S/c1-5-16(39)10-37-24(41)20-22(35(4)26(37)42)32-13-38(20)14(2)23(40)34-19-6-7-29-21(33-19)15-8-30-25(31-9-15)36-11-17-18(12-36)27(17,3)28;1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31;1-5-15(35)10-34-22(37)20-21(32(4)23(34)38)29-12-33(20)11-19(36)31-18-9-27-8-17(30-18)14-6-16(24(3,25)26)13(2)28-7-14;1-12(34)7-32-22(36)18-19(30(3)24(32)37)27-11-33(18)13(2)20(35)28-17-10-38-21(29-17)16-5-25-23(26-6-16)31-8-14-4-15(14)9-31;1-10(32)7-30-18(34)13-16(29(4)20(30)35)26-8-31(13)11(2)17(33)28-15-14(36-9-27-15)12-5-24-19(25-6-12)21(3,22)23/h6-9,13-14,17-18H,5,10-12H2,1-4H3,(H,29,33,34,40);4-5,7,11-12,14,16-17H,6,8-10H2,1-3H3,(H,28,35);6-9,12H,5,10-11H2,1-4H3,(H,30,31,36);5-6,10-11,13-15H,4,7-9H2,1-3H3,(H,28,35);5-6,8-9,11H,7H2,1-4H3,(H,28,33)/t14-,17?,18?,27?;14-,16?,17?;;13-,14?,15?;11-/m00.00/s1.
What are the key properties of (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide?
(2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide has a molecular weight of 2691.79 g/mol, XLogP of 7.33, 37 rotatable bonds, 5 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(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;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]acetamide;(2S)-N-[5-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]propanamide;(2S)-N-[2-[2-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrimidin-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide is sourced from PubChem (CID 157379989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).