(2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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

C124H124F9N41O21S — CID 158445194

IUPAC(2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cncc(C(C)(F)F)c4)n3)n(C)c2=O)no1.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(C)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(C)(F)F
InChIInChI=1S/C28H30FN9O5.C25H23F2N9O4.C24H23F2N9O4S.C24H25F2N7O4.C23H23F2N7O4/c1-15(38-14-32-23-22(38)25(41)37(27(42)35(23)3)10-17(39)13-43-4)24(40)34-21-7-5-6-20(33-21)16-8-30-26(31-9-16)36-11-18-19(12-36)28(18,2)29;1-13-5-17(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-29-9-18(31-19)15-6-16(8-28-7-15)25(3,26)27;1-11(36)6-34-21(38)17-18(32(3)23(34)39)29-10-35(17)12(2)19(37)30-16-9-40-20(31-16)13-4-27-22(28-5-13)33-7-14-15(8-33)24(14,25)26;1-14-16(24(2,25)26)10-15(11-27-14)17-6-4-7-18(29-17)30-19(35)12-32-13-28-21-20(32)22(36)33(8-5-9-34)23(37)31(21)3;1-13-15(23(2,24)25)9-14(10-26-13)16-5-4-6-17(28-16)29-18(34)11-31-12-27-20-19(31)21(35)32(7-8-33)22(36)30(20)3/h5-9,14-15,18-19H,10-13H2,1-4H3,(H,33,34,40);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-5,9-10,12,14-15H,6-8H2,1-3H3,(H,30,37);4,6-7,10-11,13,34H,5,8-9,12H2,1-3H3,(H,29,30,35);4-6,9-10,12,33H,7-8,11H2,1-3H3,(H,28,29,34)/t15-,18?,19?,28?;14-;12-,14?,15?;;/m000../s1
InChIKeyHDHQIVPJLRSINV-JBSXGJIHSA-N
MW2727.67 g/mol
LogP7.86
Rot. Bonds38

About (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 (PubChem CID 158445194) has the molecular formula C124H124F9N41O21S and a molecular weight of 2727.67 g/mol. Its IUPAC name is (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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.

Molecular Properties

Compound Name(2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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
PubChem CID158445194
Molecular FormulaC124H124F9N41O21S
Molecular Weight2727.67 g/mol
Exact Mass2725.95
IUPAC Name(2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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
SMILESCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cncc(C(C)(F)F)c4)n3)n(C)c2=O)no1.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(C)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(C)(F)F
InChIInChI=1S/C28H30FN9O5.C25H23F2N9O4.C24H23F2N9O4S.C24H25F2N7O4.C23H23F2N7O4/c1-15(38-14-32-23-22(38)25(41)37(27(42)35(23)3)10-17(39)13-43-4)24(40)34-21-7-5-6-20(33-21)16-8-30-26(31-9-16)36-11-18-19(12-36)28(18,2)29;1-13-5-17(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-29-9-18(31-19)15-6-16(8-28-7-15)25(3,26)27;1-11(36)6-34-21(38)17-18(32(3)23(34)39)29-10-35(17)12(2)19(37)30-16-9-40-20(31-16)13-4-27-22(28-5-13)33-7-14-15(8-33)24(14,25)26;1-14-16(24(2,25)26)10-15(11-27-14)17-6-4-7-18(29-17)30-19(35)12-32-13-28-21-20(32)22(36)33(8-5-9-34)23(37)31(21)3;1-13-15(23(2,24)25)9-14(10-26-13)16-5-4-6-17(28-16)29-18(34)11-31-12-27-20-19(31)21(35)32(7-8-33)22(36)30(20)3/h5-9,14-15,18-19H,10-13H2,1-4H3,(H,33,34,40);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-5,9-10,12,14-15H,6-8H2,1-3H3,(H,30,37);4,6-7,10-11,13,34H,5,8-9,12H2,1-3H3,(H,29,30,35);4-6,9-10,12,33H,7-8,11H2,1-3H3,(H,28,29,34)/t15-,18?,19?,28?;14-;12-,14?,15?;;/m000../s1
InChIKeyHDHQIVPJLRSINV-JBSXGJIHSA-N
XLogP7.86
TPSA738.51 Ų
H-Bond Donors7
H-Bond Acceptors58
Rotatable Bonds38
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002727.67
LogP ≤ 57.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1058

Analyze (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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?
The IUPAC name of (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 (CID 158445194) is (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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.
What is the SMILES notation for (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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?
The canonical SMILES for (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 is CC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5C(C4)C5(F)F)nc3)n2)n(C)c1=O.COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4cncc(C(C)(F)F)c4)n3)n(C)c2=O)no1.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCCO)c(=O)n4C)n2)cc1C(C)(F)F.Cc1ncc(-c2cccc(NC(=O)Cn3cnc4c3c(=O)n(CCO)c(=O)n4C)n2)cc1C(C)(F)F.
What is the InChIKey of (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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?
The InChIKey is HDHQIVPJLRSINV-JBSXGJIHSA-N. The full InChI is InChI=1S/C28H30FN9O5.C25H23F2N9O4.C24H23F2N9O4S.C24H25F2N7O4.C23H23F2N7O4/c1-15(38-14-32-23-22(38)25(41)37(27(42)35(23)3)10-17(39)13-43-4)24(40)34-21-7-5-6-20(33-21)16-8-30-26(31-9-16)36-11-18-19(12-36)28(18,2)29;1-13-5-17(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-29-9-18(31-19)15-6-16(8-28-7-15)25(3,26)27;1-11(36)6-34-21(38)17-18(32(3)23(34)39)29-10-35(17)12(2)19(37)30-16-9-40-20(31-16)13-4-27-22(28-5-13)33-7-14-15(8-33)24(14,25)26;1-14-16(24(2,25)26)10-15(11-27-14)17-6-4-7-18(29-17)30-19(35)12-32-13-28-21-20(32)22(36)33(8-5-9-34)23(37)31(21)3;1-13-15(23(2,24)25)9-14(10-26-13)16-5-4-6-17(28-16)29-18(34)11-31-12-27-20-19(31)21(35)32(7-8-33)22(36)30(20)3/h5-9,14-15,18-19H,10-13H2,1-4H3,(H,33,34,40);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-5,9-10,12,14-15H,6-8H2,1-3H3,(H,30,37);4,6-7,10-11,13,34H,5,8-9,12H2,1-3H3,(H,29,30,35);4-6,9-10,12,33H,7-8,11H2,1-3H3,(H,28,29,34)/t15-,18?,19?,28?;14-;12-,14?,15?;;/m000../s1.
What are the key properties of (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 has a molecular weight of 2727.67 g/mol, XLogP of 7.86, 38 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(6,6-difluoro-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]-2-pyridinyl]-2-[1-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;N-[6-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-2-pyridinyl]-2-[1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-7-yl]acetamide;(2S)-N-[6-[5-(1,1-difluoroethyl)-3-pyridinyl]pyrazin-2-yl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[2-(6-fluoro-6-methyl-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 is sourced from PubChem (CID 158445194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).