6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C142H140FN33O7S — CID 158247289

About 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158247289) has the molecular formula C142H140FN33O7S and a molecular weight of 2471.97 g/mol. Its IUPAC name is 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158247289
• Molecular Formula: C142H140FN33O7S
• Molecular Weight: 2471.97 g/mol
• Exact Mass: 2470.13
• IUPAC Name: 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3cnccc3C3CCOCC3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3cnncc3C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(Cc2ncccc2-c2nccs2)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cncnc1CN1CCOCC1
• InChI: InChI=1S/C37H34N8OS.C36H36FN9O3.C36H38N8O2.C33H32N8O/c1-25-7-4-5-8-27(25)10-11-28-22-29-23-40-37(41-30-12-13-33(26(2)21-30)44-18-16-43(3)17-19-44)42-34(29)45(36(28)46)24-32-31(9-6-14-38-32)35-39-15-20-47-35;37-31-5-1-2-6-33(31)49-15-11-25-18-26-20-40-36(43-29-9-7-28(8-10-29)42-30-4-3-12-38-21-30)44-34(26)46(35(25)47)22-27-19-39-24-41-32(27)23-45-13-16-48-17-14-45;1-24-7-12-39-32(24)5-3-27-20-28-22-40-36(41-30-4-6-33(25(2)19-30)43-15-13-37-14-16-43)42-34(28)44(35(27)45)23-29-21-38-11-8-31(29)26-9-17-46-18-10-26;1-22-3-5-24(6-4-22)7-8-25-17-26-19-35-33(39-29-11-9-28(10-12-29)38-30-13-15-34-16-14-30)40-31(26)41(32(25)42)21-27-20-37-36-18-23(27)2/h4-9,12-15,20-23H,16-19,24H2,1-3H3,(H,40,41,42);1-2,5-10,18-20,24,30,38,42H,3-4,12-14,16-17,21-23H2,(H,40,43,44);4,6,8,11-12,19-22,26,37H,7,9-10,13-18,23H2,1-2H3,(H,40,41,42);3-6,9-12,17-20,30,34,38H,13-16,21H2,1-2H3,(H,35,39,40)
• InChIKey: GGGWELALQAMBHK-UHFFFAOYSA-N
• XLogP: 19.01
• TPSA: 442.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2471.97
LogP ≤ 5	19.01
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 158247289) is 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3cnccc3C3CCOCC3)c2=O)N=CC1.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3cnncc3C)c2=O)cc1.Cc1ccccc1C#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)c(C)c3)nc2n(Cc2ncccc2-c2nccs2)c1=O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cncnc1CN1CCOCC1.

What is the InChIKey of 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GGGWELALQAMBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8OS.C36H36FN9O3.C36H38N8O2.C33H32N8O/c1-25-7-4-5-8-27(25)10-11-28-22-29-23-40-37(41-30-12-13-33(26(2)21-30)44-18-16-43(3)17-19-44)42-34(29)45(36(28)46)24-32-31(9-6-14-38-32)35-39-15-20-47-35;37-31-5-1-2-6-33(31)49-15-11-25-18-26-20-40-36(43-29-9-7-28(8-10-29)42-30-4-3-12-38-21-30)44-34(26)46(35(25)47)22-27-19-39-24-41-32(27)23-45-13-16-48-17-14-45;1-24-7-12-39-32(24)5-3-27-20-28-22-40-36(41-30-4-6-33(25(2)19-30)43-15-13-37-14-16-43)42-34(28)44(35(27)45)23-29-21-38-11-8-31(29)26-9-17-46-18-10-26;1-22-3-5-24(6-4-22)7-8-25-17-26-19-35-33(39-29-11-9-28(10-12-29)38-30-13-15-34-16-14-30)40-31(26)41(32(25)42)21-27-20-37-36-18-23(27)2/h4-9,12-15,20-23H,16-19,24H2,1-3H3,(H,40,41,42);1-2,5-10,18-20,24,30,38,42H,3-4,12-14,16-17,21-23H2,(H,40,43,44);4,6,8,11-12,19-22,26,37H,7,9-10,13-18,23H2,1-2H3,(H,40,41,42);3-6,9-12,17-20,30,34,38H,13-16,21H2,1-2H3,(H,35,39,40).

What are the key properties of 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2471.97 g/mol, XLogP of 19.01, 27 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-fluorophenoxy)ethynyl]-8-[[4-(morpholin-4-ylmethyl)pyrimidin-5-yl]methyl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-[2-(2-methylphenyl)ethynyl]-8-[[3-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-8-[(5-methylpyridazin-4-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-(3-methyl-4-piperazin-1-ylanilino)-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[[4-(oxan-4-yl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158247289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).