2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate

C155H168ClF2N45O7S2 — CID 162228622

IUPAC2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate
SMILESCC1CNCCN1c1ccc(Nc2ncc3cc(-c4ccc(-c5cncn5C)cc4)c(=O)n(C(C)C)c3n2)cc1F.CCn1c(=O)c(-c2ccccc2-c2ccnn2C)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnn(C)c5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC3CC3)c2=O)nc1.Cn1cncc1-c1ncc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CCCC3)c2=O)cn1.O
InChIInChI=1S/C33H36N10O.C31H33FN8O.C31H36N10O2S2.C30H30ClN9O.C30H31FN8O.H2O/c1-40-21-34-19-29(40)30-35-17-23(18-36-30)28-15-22-16-37-33(39-31(22)43(32(28)44)26-5-2-3-6-26)38-24-8-10-25(11-9-24)42-14-13-41-12-4-7-27(41)20-42;1-19(2)40-29-23(13-25(30(40)41)21-5-7-22(8-6-21)28-17-34-18-38(28)4)16-35-31(37-29)36-24-9-10-27(26(32)14-24)39-12-11-33-15-20(39)3;1-37-14-15-44-27(20-37)21-4-6-23(7-5-21)35-31-33-17-22-16-26(29-32-10-13-40(29)25-18-34-38(2)19-25)30(42)41(28(22)36-31)24-8-11-39(12-9-24)45(3)43;1-38-11-10-33-27(38)20-4-6-25(34-16-20)23-14-21-17-35-30(37-28(21)40(29(23)41)18-19-2-3-19)36-22-5-7-26(24(31)15-22)39-12-8-32-9-13-39;1-4-39-28-20(15-24(29(39)40)22-7-5-6-8-23(22)26-11-12-34-37(26)3)17-33-30(36-28)35-21-9-10-27(25(31)16-21)38-14-13-32-19(2)18-38;/h8-11,15-19,21,26-27H,2-7,12-14,20H2,1H3,(H,37,38,39);5-10,13-14,16-20,33H,11-12,15H2,1-4H3,(H,35,36,37);4-7,10,13,16-19,24,27H,8-9,11-12,14-15,20H2,1-3H3,(H,33,35,36);4-7,10-11,14-17,19,32H,2-3,8-9,12-13,18H2,1H3,(H,35,36,37);5-12,15-17,19,32H,4,13-14,18H2,1-3H3,(H,33,35,36);1H2
InChIKeyNBVCXGDGSBGIFA-UHFFFAOYSA-N
MW2910.94 g/mol
LogP21.89
Rot. Bonds32

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate (PubChem CID 162228622) has the molecular formula C155H168ClF2N45O7S2 and a molecular weight of 2910.94 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate.

Molecular Properties

Compound Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate
PubChem CID162228622
Molecular FormulaC155H168ClF2N45O7S2
Molecular Weight2910.94 g/mol
Exact Mass2908.33
IUPAC Name2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate
SMILESCC1CNCCN1c1ccc(Nc2ncc3cc(-c4ccc(-c5cncn5C)cc4)c(=O)n(C(C)C)c3n2)cc1F.CCn1c(=O)c(-c2ccccc2-c2ccnn2C)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnn(C)c5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC3CC3)c2=O)nc1.Cn1cncc1-c1ncc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CCCC3)c2=O)cn1.O
InChIInChI=1S/C33H36N10O.C31H33FN8O.C31H36N10O2S2.C30H30ClN9O.C30H31FN8O.H2O/c1-40-21-34-19-29(40)30-35-17-23(18-36-30)28-15-22-16-37-33(39-31(22)43(32(28)44)26-5-2-3-6-26)38-24-8-10-25(11-9-24)42-14-13-41-12-4-7-27(41)20-42;1-19(2)40-29-23(13-25(30(40)41)21-5-7-22(8-6-21)28-17-34-18-38(28)4)16-35-31(37-29)36-24-9-10-27(26(32)14-24)39-12-11-33-15-20(39)3;1-37-14-15-44-27(20-37)21-4-6-23(7-5-21)35-31-33-17-22-16-26(29-32-10-13-40(29)25-18-34-38(2)19-25)30(42)41(28(22)36-31)24-8-11-39(12-9-24)45(3)43;1-38-11-10-33-27(38)20-4-6-25(34-16-20)23-14-21-17-35-30(37-28(21)40(29(23)41)18-19-2-3-19)36-22-5-7-26(24(31)15-22)39-12-8-32-9-13-39;1-4-39-28-20(15-24(29(39)40)22-7-5-6-8-23(22)26-11-12-34-37(26)3)17-33-30(36-28)35-21-9-10-27(25(31)16-21)38-14-13-32-19(2)18-38;/h8-11,15-19,21,26-27H,2-7,12-14,20H2,1H3,(H,37,38,39);5-10,13-14,16-20,33H,11-12,15H2,1-4H3,(H,35,36,37);4-7,10,13,16-19,24,27H,8-9,11-12,14-15,20H2,1-3H3,(H,33,35,36);4-7,10-11,14-17,19,32H,2-3,8-9,12-13,18H2,1H3,(H,35,36,37);5-12,15-17,19,32H,4,13-14,18H2,1-3H3,(H,33,35,36);1H2
InChIKeyNBVCXGDGSBGIFA-UHFFFAOYSA-N
XLogP21.89
TPSA551.98 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds32
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002910.94
LogP ≤ 521.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate?
The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate (CID 162228622) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate.
What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate?
The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate is CC1CNCCN1c1ccc(Nc2ncc3cc(-c4ccc(-c5cncn5C)cc4)c(=O)n(C(C)C)c3n2)cc1F.CCn1c(=O)c(-c2ccccc2-c2ccnn2C)cc2cnc(Nc3ccc(N4CCNC(C)C4)c(F)c3)nc21.CN1CCSC(c2ccc(Nc3ncc4cc(-c5nccn5-c5cnn(C)c5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.Cn1ccnc1-c1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC3CC3)c2=O)nc1.Cn1cncc1-c1ncc(-c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(C3CCCC3)c2=O)cn1.O.
What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate?
The InChIKey is NBVCXGDGSBGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N10O.C31H33FN8O.C31H36N10O2S2.C30H30ClN9O.C30H31FN8O.H2O/c1-40-21-34-19-29(40)30-35-17-23(18-36-30)28-15-22-16-37-33(39-31(22)43(32(28)44)26-5-2-3-6-26)38-24-8-10-25(11-9-24)42-14-13-41-12-4-7-27(41)20-42;1-19(2)40-29-23(13-25(30(40)41)21-5-7-22(8-6-21)28-17-34-18-38(28)4)16-35-31(37-29)36-24-9-10-27(26(32)14-24)39-12-11-33-15-20(39)3;1-37-14-15-44-27(20-37)21-4-6-23(7-5-21)35-31-33-17-22-16-26(29-32-10-13-40(29)25-18-34-38(2)19-25)30(42)41(28(22)36-31)24-8-11-39(12-9-24)45(3)43;1-38-11-10-33-27(38)20-4-6-25(34-16-20)23-14-21-17-35-30(37-28(21)40(29(23)41)18-19-2-3-19)36-22-5-7-26(24(31)15-22)39-12-8-32-9-13-39;1-4-39-28-20(15-24(29(39)40)22-7-5-6-8-23(22)26-11-12-34-37(26)3)17-33-30(36-28)35-21-9-10-27(25(31)16-21)38-14-13-32-19(2)18-38;/h8-11,15-19,21,26-27H,2-7,12-14,20H2,1H3,(H,37,38,39);5-10,13-14,16-20,33H,11-12,15H2,1-4H3,(H,35,36,37);4-7,10,13,16-19,24,27H,8-9,11-12,14-15,20H2,1-3H3,(H,33,35,36);4-7,10-11,14-17,19,32H,2-3,8-9,12-13,18H2,1H3,(H,35,36,37);5-12,15-17,19,32H,4,13-14,18H2,1-3H3,(H,33,35,36);1H2.
What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate?
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate has a molecular weight of 2910.94 g/mol, XLogP of 21.89, 32 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-[2-(3-methylimidazol-4-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-(1-methylimidazol-2-yl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-2-[3-fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[2-(2-methylpyrazol-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[4-(3-methylimidazol-4-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;6-[1-(1-methylpyrazol-4-yl)imidazol-2-yl]-8-(1-methylsulfinylpiperidin-4-yl)-2-[4-(4-methylthiomorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;hydrate is sourced from PubChem (CID 162228622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).