(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

C127H128F5N47O19S — CID 158416298

IUPAC(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.CCN(CC)c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)cn1.C[C@@H](C(=O)Nc1cccc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C28H30FN9O4.C27H30N10O4.C25H23F2N9O4.C24H21F2N9O4.C23H24N10O3S/c1-5-17(39)11-37-25(41)22-23(35(4)27(37)42)32-14-38(22)15(2)24(40)34-21-8-6-7-20(33-21)16-9-30-26(31-10-16)36-12-18-19(13-36)28(18,3)29;1-6-35(7-2)26-28-12-18(13-29-26)20-9-8-10-21(31-20)32-24(38)17(4)37-15-30-23-22(37)25(39)36(27(40)34(23)5)14-19-11-16(3)41-33-19;1-13-7-16(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-28-9-17(31-19)15-5-6-18(29-8-15)25(3,26)27;1-13(20(36)31-17-6-4-5-16(30-17)14-9-27-22(28-10-14)24(2,25)26)35-12-29-19-18(35)21(37)34(23(38)33(19)3)11-15-7-8-39-32-15;1-13-6-5-7-31(13)22-25-8-15(9-26-22)20-29-16(10-37-20)28-19(34)14(2)32-12-27-18-17(32)21(35)33(11-24-3)23(36)30(18)4/h6-10,14-15,18-19H,5,11-13H2,1-4H3,(H,33,34,40);8-13,15,17H,6-7,14H2,1-5H3,(H,31,32,38);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-10,12-13H,11H2,1-3H3,(H,30,31,36);8-10,12-14H,5-7,11H2,1-2,4H3,(H,28,34)/t15-,18?,19?,28?;17-;14-;13-;13-,14+/m00001/s1
InChIKeyGZXYUTLGPKITHW-LFCKNLPESA-N
MW2743.79 g/mol
LogP10.24
Rot. Bonds37

About (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide

(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (PubChem CID 158416298) has the molecular formula C127H128F5N47O19S and a molecular weight of 2743.79 g/mol. Its IUPAC name is (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
PubChem CID158416298
Molecular FormulaC127H128F5N47O19S
Molecular Weight2743.79 g/mol
Exact Mass2742.01
IUPAC Name(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.CCN(CC)c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)cn1.C[C@@H](C(=O)Nc1cccc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O
InChIInChI=1S/C28H30FN9O4.C27H30N10O4.C25H23F2N9O4.C24H21F2N9O4.C23H24N10O3S/c1-5-17(39)11-37-25(41)22-23(35(4)27(37)42)32-14-38(22)15(2)24(40)34-21-8-6-7-20(33-21)16-9-30-26(31-10-16)36-12-18-19(13-36)28(18,3)29;1-6-35(7-2)26-28-12-18(13-29-26)20-9-8-10-21(31-20)32-24(38)17(4)37-15-30-23-22(37)25(39)36(27(40)34(23)5)14-19-11-16(3)41-33-19;1-13-7-16(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-28-9-17(31-19)15-5-6-18(29-8-15)25(3,26)27;1-13(20(36)31-17-6-4-5-16(30-17)14-9-27-22(28-10-14)24(2,25)26)35-12-29-19-18(35)21(37)34(23(38)33(19)3)11-15-7-8-39-32-15;1-13-6-5-7-31(13)22-25-8-15(9-26-22)20-29-16(10-37-20)28-19(34)14(2)32-12-27-18-17(32)21(35)33(11-24-3)23(36)30(18)4/h6-10,14-15,18-19H,5,11-13H2,1-4H3,(H,33,34,40);8-13,15,17H,6-7,14H2,1-5H3,(H,31,32,38);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-10,12-13H,11H2,1-3H3,(H,30,31,36);8-10,12-14H,5-7,11H2,1-2,4H3,(H,28,34)/t15-,18?,19?,28?;17-;14-;13-;13-,14+/m00001/s1
InChIKeyGZXYUTLGPKITHW-LFCKNLPESA-N
XLogP10.24
TPSA757.19 Ų
H-Bond Donors5
H-Bond Acceptors61
Rotatable Bonds37
Heavy Atoms199
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002743.79
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide (CID 158416298) is (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cccc(-c3cnc(N4CC5C(C4)C5(C)F)nc3)n2)n(C)c1=O.CCN(CC)c1ncc(-c2cccc(NC(=O)[C@H](C)n3cnc4c3c(=O)n(Cc3cc(C)on3)c(=O)n4C)n2)cn1.C[C@@H](C(=O)Nc1cccc(-c2cnc(C(C)(F)F)nc2)n1)n1cnc2c1c(=O)n(Cc1ccon1)c(=O)n2C.Cc1cc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3cncc(-c4ccc(C(C)(F)F)nc4)n3)n(C)c2=O)no1.[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CCC[C@H]4C)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is GZXYUTLGPKITHW-LFCKNLPESA-N. The full InChI is InChI=1S/C28H30FN9O4.C27H30N10O4.C25H23F2N9O4.C24H21F2N9O4.C23H24N10O3S/c1-5-17(39)11-37-25(41)22-23(35(4)27(37)42)32-14-38(22)15(2)24(40)34-21-8-6-7-20(33-21)16-9-30-26(31-10-16)36-12-18-19(13-36)28(18,3)29;1-6-35(7-2)26-28-12-18(13-29-26)20-9-8-10-21(31-20)32-24(38)17(4)37-15-30-23-22(37)25(39)36(27(40)34(23)5)14-19-11-16(3)41-33-19;1-13-7-16(33-40-13)11-35-23(38)20-21(34(4)24(35)39)30-12-36(20)14(2)22(37)32-19-10-28-9-17(31-19)15-5-6-18(29-8-15)25(3,26)27;1-13(20(36)31-17-6-4-5-16(30-17)14-9-27-22(28-10-14)24(2,25)26)35-12-29-19-18(35)21(37)34(23(38)33(19)3)11-15-7-8-39-32-15;1-13-6-5-7-31(13)22-25-8-15(9-26-22)20-29-16(10-37-20)28-19(34)14(2)32-12-27-18-17(32)21(35)33(11-24-3)23(36)30(18)4/h6-10,14-15,18-19H,5,11-13H2,1-4H3,(H,33,34,40);8-13,15,17H,6-7,14H2,1-5H3,(H,31,32,38);5-10,12,14H,11H2,1-4H3,(H,31,32,37);4-10,12-13H,11H2,1-3H3,(H,30,31,36);8-10,12-14H,5-7,11H2,1-2,4H3,(H,28,34)/t15-,18?,19?,28?;17-;14-;13-;13-,14+/m00001/s1.
What are the key properties of (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide?
(2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 2743.79 g/mol, XLogP of 10.24, 37 rotatable bonds, 5 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(diethylamino)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,6-dioxopurin-7-yl]propanamide;(2S)-N-[6-[6-(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-(1,1-difluoroethyl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-(1,2-oxazol-3-ylmethyl)-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-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]propanamide;(2S)-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]-N-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-5-yl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 158416298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).