2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C134H141F3N34O5S2 — CID 161397623

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161397623) has the molecular formula C134H141F3N34O5S2 and a molecular weight of 2428.96 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161397623
• Molecular Formula: C134H141F3N34O5S2
• Molecular Weight: 2428.96 g/mol
• Exact Mass: 2427.12
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnccc3C3CCNC3)c2=O)CCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ccn(C)c5C5CCNC5)c4n3)cc2)C1.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnncc2C2CCOCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1ncccc1-c1nccs1
• InChI: InChI=1S/C36H42N8O.C35H40N8O.C32H27F3N10OS.C31H32N8O2S/c1-24-4-2-6-31(24)33-18-26-21-39-36(40-28-7-9-29(10-8-28)43-17-16-42-15-3-5-30(42)23-43)41-34(26)44(35(33)45)22-27-20-38-14-12-32(27)25-11-13-37-19-25;1-40-17-14-26(22-40)24-9-11-29(12-10-24)38-35-37-21-28-19-31(42(3)30-7-5-4-6-8-30)34(44)43(33(28)39-35)23-27-15-18-41(2)32(27)25-13-16-36-20-25;33-32(34,35)24-16-21(5-6-27(24)44-12-9-36-10-13-44)42-31-40-17-20-15-25(41-22-3-1-7-37-18-22)30(46)45(28(20)43-31)19-26-23(4-2-8-38-26)29-39-11-14-47-29;1-19-28(34-18-42-19)26-12-23-14-33-31(37-25-4-2-20(3-5-25)22-6-9-32-13-22)38-29(23)39(30(26)40)17-24-15-35-36-16-27(24)21-7-10-41-11-8-21/h7-10,12,14,18,20-21,25,30,37H,2-6,11,13,15-17,19,22-23H2,1H3,(H,39,40,41);4-12,15,18-19,21,25-26,36H,13-14,16-17,20,22-23H2,1-3H3,(H,37,38,39);1-8,11,14-18,36,41H,9-10,12-13,19H2,(H,40,42,43);2-5,12,14-16,18,21-22,32H,6-11,13,17H2,1H3,(H,33,37,38)
• InChIKey: VTUSFCJMIWWWLG-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 419.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 30
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.96
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 161397623) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(c2cc3cnc(Nc4ccc(N5CCN6CCCC6C5)cc4)nc3n(Cc3cnccc3C3CCNC3)c2=O)CCC1.CN1CCC(c2ccc(Nc3ncc4cc(N(C)c5ccccc5)c(=O)n(Cc5ccn(C)c5C5CCNC5)c4n3)cc2)C1.Cc1scnc1-c1cc2cnc(Nc3ccc(C4CCNC4)cc3)nc2n(Cc2cnncc2C2CCOCC2)c1=O.O=c1c(Nc2cccnc2)cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n1Cc1ncccc1-c1nccs1.

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is VTUSFCJMIWWWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O.C35H40N8O.C32H27F3N10OS.C31H32N8O2S/c1-24-4-2-6-31(24)33-18-26-21-39-36(40-28-7-9-29(10-8-28)43-17-16-42-15-3-5-30(42)23-43)41-34(26)44(35(33)45)22-27-20-38-14-12-32(27)25-11-13-37-19-25;1-40-17-14-26(22-40)24-9-11-29(12-10-24)38-35-37-21-28-19-31(42(3)30-7-5-4-6-8-30)34(44)43(33(28)39-35)23-27-15-18-41(2)32(27)25-13-16-36-20-25;33-32(34,35)24-16-21(5-6-27(24)44-12-9-36-10-13-44)42-31-40-17-20-15-25(41-22-3-1-7-37-18-22)30(46)45(28(20)43-31)19-26-23(4-2-8-38-26)29-39-11-14-47-29;1-19-28(34-18-42-19)26-12-23-14-33-31(37-25-4-2-20(3-5-25)22-6-9-32-13-22)38-29(23)39(30(26)40)17-24-15-35-36-16-27(24)21-7-10-41-11-8-21/h7-10,12,14,18,20-21,25,30,37H,2-6,11,13,15-17,19,22-23H2,1H3,(H,39,40,41);4-12,15,18-19,21,25-26,36H,13-14,16-17,20,22-23H2,1-3H3,(H,37,38,39);1-8,11,14-18,36,41H,9-10,12-13,19H2,(H,40,42,43);2-5,12,14-16,18,21-22,32H,6-11,13,17H2,1H3,(H,33,37,38).

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2428.96 g/mol, XLogP of 20.93, 30 rotatable bonds, 9 hydrogen bond donors, and 41 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]-6-(2-methylcyclopenten-1-yl)-8-[(4-pyrrolidin-3-yl-3-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(N-methylanilino)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-8-[(1-methyl-2-pyrrolidin-3-ylpyrrol-3-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-1,3-thiazol-4-yl)-8-[[5-(oxan-4-yl)pyridazin-4-yl]methyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161397623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).