(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide

C147H151F7N52O24S3 — CID 160784792

IUPAC(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(N4CCC(C(C)C)CC4)cn3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc4ccccc4n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C26H28N10O4.C26H32N8O4.C25H26F3N9O4S.2C24H23F2N9O4S.C22H19N7O4/c1-4-18(37)12-35-24(39)20-22(33(3)26(35)40)30-13-36(20)14(2)23(38)32-19-5-6-27-21(31-19)17-8-28-25(29-9-17)34-10-15-7-16(15)11-34;1-16(2)18-7-9-32(10-8-18)20-5-6-21(27-12-20)29-22(35)14-33-15-28-24-23(33)25(36)34(26(37)31(24)4)13-19-11-17(3)38-30-19;1-4-15(38)10-36-22(40)18-19(34(3)24(36)41)31-12-37(18)13(2)20(39)32-17-11-42-21(33-17)14-8-29-23(30-9-14)35-7-5-6-16(35)25(26,27)28;1-11-15(24(4,25)26)6-14(7-27-11)21-31-16(9-40-21)30-20(36)12(2)35-10-28-19-18(35)22(37)34(23(38)33(19)5)8-17-29-13(3)32-39-17;1-11-6-14(7-27-18(11)24(4,25)26)21-31-15(9-40-21)30-20(36)12(2)35-10-28-19-17(35)22(37)34(23(38)33(19)5)8-16-29-13(3)32-39-16;1-13-9-15(26-33-13)10-29-21(31)19-20(27(2)22(29)32)23-12-28(19)11-18(30)25-17-8-7-14-5-3-4-6-16(14)24-17/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H,27,31,32,38);5-6,11-12,15-16,18H,7-10,13-14H2,1-4H3,(H,27,29,35);8-9,11-13,16H,4-7,10H2,1-3H3,(H,32,39);2*6-7,9-10,12H,8H2,1-5H3,(H,30,36);3-9,12H,10-11H2,1-2H3,(H,24,25,30)/t14-,15?,16?;;13-,16-;2*12-;/m0.000./s1
InChIKeySBBHRFDOOHIZPM-BAFKOHRBSA-N
MW3259.35 g/mol
LogP12.42
Rot. Bonds42

About (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide

(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide (PubChem CID 160784792) has the molecular formula C147H151F7N52O24S3 and a molecular weight of 3259.35 g/mol. Its IUPAC name is (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide
PubChem CID160784792
Molecular FormulaC147H151F7N52O24S3
Molecular Weight3259.35 g/mol
Exact Mass3257.12
IUPAC Name(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(N4CCC(C(C)C)CC4)cn3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc4ccccc4n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C26H28N10O4.C26H32N8O4.C25H26F3N9O4S.2C24H23F2N9O4S.C22H19N7O4/c1-4-18(37)12-35-24(39)20-22(33(3)26(35)40)30-13-36(20)14(2)23(38)32-19-5-6-27-21(31-19)17-8-28-25(29-9-17)34-10-15-7-16(15)11-34;1-16(2)18-7-9-32(10-8-18)20-5-6-21(27-12-20)29-22(35)14-33-15-28-24-23(33)25(36)34(26(37)31(24)4)13-19-11-17(3)38-30-19;1-4-15(38)10-36-22(40)18-19(34(3)24(36)41)31-12-37(18)13(2)20(39)32-17-11-42-21(33-17)14-8-29-23(30-9-14)35-7-5-6-16(35)25(26,27)28;1-11-15(24(4,25)26)6-14(7-27-11)21-31-16(9-40-21)30-20(36)12(2)35-10-28-19-18(35)22(37)34(23(38)33(19)5)8-17-29-13(3)32-39-17;1-11-6-14(7-27-18(11)24(4,25)26)21-31-15(9-40-21)30-20(36)12(2)35-10-28-19-17(35)22(37)34(23(38)33(19)5)8-16-29-13(3)32-39-16;1-13-9-15(26-33-13)10-29-21(31)19-20(27(2)22(29)32)23-12-28(19)11-18(30)25-17-8-7-14-5-3-4-6-16(14)24-17/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H,27,31,32,38);5-6,11-12,15-16,18H,7-10,13-14H2,1-4H3,(H,27,29,35);8-9,11-13,16H,4-7,10H2,1-3H3,(H,32,39);2*6-7,9-10,12H,8H2,1-5H3,(H,30,36);3-9,12H,10-11H2,1-2H3,(H,24,25,30)/t14-,15?,16?;;13-,16-;2*12-;/m0.000./s1
InChIKeySBBHRFDOOHIZPM-BAFKOHRBSA-N
XLogP12.42
TPSA886.85 Ų
H-Bond Donors6
H-Bond Acceptors73
Rotatable Bonds42
Heavy Atoms233
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003259.35
LogP ≤ 512.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1073

Analyze (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide?
The IUPAC name of (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide (CID 160784792) is (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide.
What is the SMILES notation for (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide?
The canonical SMILES for (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2ccnc(-c3cnc(N4CC5CC5C4)nc3)n2)n(C)c1=O.CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C(F)(F)F)nc3)n2)n(C)c1=O.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc(N4CCC(C(C)C)CC4)cn3)n(C)c2=O)no1.Cc1cc(Cn2c(=O)c3c(ncn3CC(=O)Nc3ccc4ccccc4n3)n(C)c2=O)no1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C(C)(F)F)c(C)c4)n3)n(C)c2=O)n1.Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(C)(F)F)c4)n3)n(C)c2=O)n1.
What is the InChIKey of (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide?
The InChIKey is SBBHRFDOOHIZPM-BAFKOHRBSA-N. The full InChI is InChI=1S/C26H28N10O4.C26H32N8O4.C25H26F3N9O4S.2C24H23F2N9O4S.C22H19N7O4/c1-4-18(37)12-35-24(39)20-22(33(3)26(35)40)30-13-36(20)14(2)23(38)32-19-5-6-27-21(31-19)17-8-28-25(29-9-17)34-10-15-7-16(15)11-34;1-16(2)18-7-9-32(10-8-18)20-5-6-21(27-12-20)29-22(35)14-33-15-28-24-23(33)25(36)34(26(37)31(24)4)13-19-11-17(3)38-30-19;1-4-15(38)10-36-22(40)18-19(34(3)24(36)41)31-12-37(18)13(2)20(39)32-17-11-42-21(33-17)14-8-29-23(30-9-14)35-7-5-6-16(35)25(26,27)28;1-11-15(24(4,25)26)6-14(7-27-11)21-31-16(9-40-21)30-20(36)12(2)35-10-28-19-18(35)22(37)34(23(38)33(19)5)8-17-29-13(3)32-39-17;1-11-6-14(7-27-18(11)24(4,25)26)21-31-15(9-40-21)30-20(36)12(2)35-10-28-19-17(35)22(37)34(23(38)33(19)5)8-16-29-13(3)32-39-16;1-13-9-15(26-33-13)10-29-21(31)19-20(27(2)22(29)32)23-12-28(19)11-18(30)25-17-8-7-14-5-3-4-6-16(14)24-17/h5-6,8-9,13-16H,4,7,10-12H2,1-3H3,(H,27,31,32,38);5-6,11-12,15-16,18H,7-10,13-14H2,1-4H3,(H,27,29,35);8-9,11-13,16H,4-7,10H2,1-3H3,(H,32,39);2*6-7,9-10,12H,8H2,1-5H3,(H,30,36);3-9,12H,10-11H2,1-2H3,(H,24,25,30)/t14-,15?,16?;;13-,16-;2*12-;/m0.000./s1.
What are the key properties of (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide?
(2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide has a molecular weight of 3259.35 g/mol, XLogP of 12.42, 42 rotatable bonds, 6 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(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-[5-(1,1-difluoroethyl)-6-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[2-[6-(1,1-difluoroethyl)-5-methyl-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-[2-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-[5-(4-propan-2-ylpiperidin-1-yl)-2-pyridinyl]acetamide;2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]-N-quinolin-2-ylacetamide is sourced from PubChem (CID 160784792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).