2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C130H133ClF3N29O6 — CID 157222365

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157222365) has the molecular formula C130H133ClF3N29O6 and a molecular weight of 2290.14 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-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157222365
• Molecular Formula: C130H133ClF3N29O6
• Molecular Weight: 2290.14 g/mol
• Exact Mass: 2288.06
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3cnncc3C3CCNC3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ccncc2C2CC2)c1=O.Cn1ccc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc32)c1C1CCOCC1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1cccnc1-c1ccncc1
• InChI: InChI=1S/C36H37N7O2.C34H33ClF3N9O.C32H38N6O2.C28H25N7O/c1-24-5-2-3-7-32(24)45-33-19-27-20-38-36(39-28-10-12-29(13-11-28)42-18-17-41-16-4-6-30(41)23-42)40-34(27)43(35(33)44)22-26-14-15-37-21-31(26)25-8-9-25;1-20-2-4-25(29(35)12-20)26-13-22-16-41-33(44-24-3-5-30(28(14-24)34(36,37)38)46-10-8-39-9-11-46)45-31(22)47(32(26)48)19-23-17-42-43-18-27(23)21-6-7-40-15-21;1-37-15-10-25(29(37)24-11-16-40-17-12-24)20-38-30-26(18-28(31(38)39)23-2-3-23)19-34-32(36-30)35-27-6-4-21(5-7-27)22-8-13-33-14-9-22;36-25-8-5-22-17-32-28(33-24-6-3-19(4-7-24)21-11-15-30-16-21)34-27(22)35(25)18-23-2-1-12-31-26(23)20-9-13-29-14-10-20/h2-3,5,7,10-15,19-21,25,30H,4,6,8-9,16-18,22-23H2,1H3,(H,38,39,40);2-5,12-14,16-18,21,39-40H,6-11,15,19H2,1H3,(H,41,44,45);4-7,10,15,18-19,22-24,33H,2-3,8-9,11-14,16-17,20H2,1H3,(H,34,35,36);1-10,12-14,17,21,30H,11,15-16,18H2,(H,32,33,34)
• InChIKey: ATDJGMGYJSLFJQ-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 384.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2290.14
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

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-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 157222365) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

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-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)nc3n(Cc3cnncc3C3CCNC3)c2=O)c(Cl)c1.Cc1ccccc1Oc1cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n(Cc2ccncc2C2CC2)c1=O.Cn1ccc(Cn2c(=O)c(C3CC3)cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc32)c1C1CCOCC1.O=c1ccc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n1Cc1cccnc1-c1ccncc1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ATDJGMGYJSLFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2.C34H33ClF3N9O.C32H38N6O2.C28H25N7O/c1-24-5-2-3-7-32(24)45-33-19-27-20-38-36(39-28-10-12-29(13-11-28)42-18-17-41-16-4-6-30(41)23-42)40-34(27)43(35(33)44)22-26-14-15-37-21-31(26)25-8-9-25;1-20-2-4-25(29(35)12-20)26-13-22-16-41-33(44-24-3-5-30(28(14-24)34(36,37)38)46-10-8-39-9-11-46)45-31(22)47(32(26)48)19-23-17-42-43-18-27(23)21-6-7-40-15-21;1-37-15-10-25(29(37)24-11-16-40-17-12-24)20-38-30-26(18-28(31(38)39)23-2-3-23)19-34-32(36-30)35-27-6-4-21(5-7-27)22-8-13-33-14-9-22;36-25-8-5-22-17-32-28(33-24-6-3-19(4-7-24)21-11-15-30-16-21)34-27(22)35(25)18-23-2-1-12-31-26(23)20-9-13-29-14-10-20/h2-3,5,7,10-15,19-21,25,30H,4,6,8-9,16-18,22-23H2,1H3,(H,38,39,40);2-5,12-14,16-18,21,39-40H,6-11,15,19H2,1H3,(H,41,44,45);4-7,10,15,18-19,22-24,33H,2-3,8-9,11-14,16-17,20H2,1H3,(H,34,35,36);1-10,12-14,17,21,30H,11,15-16,18H2,(H,32,33,34).

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-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2290.14 g/mol, XLogP of 21.03, 28 rotatable bonds, 8 hydrogen bond donors, and 35 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-[(3-cyclopropyl-4-pyridinyl)methyl]-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylphenyl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[(5-pyrrolidin-3-ylpyridazin-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-cyclopropyl-8-[[1-methyl-2-(oxan-4-yl)pyrrol-3-yl]methyl]-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[(2-pyridin-4-yl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157222365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).