6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate

C138H161FN34O11S — CID 159834920

About 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate

6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate (PubChem CID 159834920) has the molecular formula C138H161FN34O11S and a molecular weight of 2523.10 g/mol. Its IUPAC name is 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate.

Molecular Properties

• Compound Name: 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate
• PubChem CID: 159834920
• Molecular Formula: C138H161FN34O11S
• Molecular Weight: 2523.10 g/mol
• Exact Mass: 2521.28
• IUPAC Name: 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate
• SMILES: CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3cnccc3C3CCOCC3)c2=O)N=CC1.CCc1nccnc1Cn1c(=O)c(C#CC2CCN(CC)CC2)cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3cnncc3C)c2=O)cc1.O.O.O.O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cncnc1SN1CCOCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C36H38N8O2.C35H34FN9O3S.C34H41N9O.C33H32N8O.4H2O.4H2/c1-24-7-12-39-32(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;36-30-5-1-2-6-31(30)48-15-11-24-18-25-20-39-35(42-28-9-7-27(8-10-28)41-29-4-3-12-37-21-29)43-32(25)45(34(24)46)22-26-19-38-23-40-33(26)49-44-13-16-47-17-14-44;1-4-30-31(36-16-15-35-30)23-43-32-26(20-25(33(43)44)7-6-24-12-18-42(5-2)19-13-24)21-37-34(40-32)39-28-10-8-27(9-11-28)38-29-14-17-41(3)22-29;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;;;;;;;;/h4,6,8,11-12,19-22,26,37H,7,9-10,13-18,23H2,1-2H3,(H,40,41,42);1-2,5-10,18-20,23,29,37,41H,3-4,12-14,16-17,21-22H2,(H,39,42,43);8-11,15-16,20-21,24,29,38H,4-5,12-14,17-19,22-23H2,1-3H3,(H,37,39,40);3-6,9-12,17-20,30,34,38H,13-16,21H2,1-2H3,(H,35,39,40);4*1H2;4*1H
• InChIKey: FACVBKGOACRPEJ-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 580.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2523.10
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate?

The IUPAC name of 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate (CID 159834920) is 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate.

What is the SMILES notation for 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate?

The canonical SMILES for 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate is CC1=C(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)c(C)c4)nc3n(Cc3cnccc3C3CCOCC3)c2=O)N=CC1.CCc1nccnc1Cn1c(=O)c(C#CC2CCN(CC)CC2)cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(NC5CCNCC5)cc4)nc3n(Cc3cnncc3C)c2=O)cc1.O.O.O.O.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc2n1Cc1cncnc1SN1CCOCC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate?

The InChIKey is FACVBKGOACRPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O2.C35H34FN9O3S.C34H41N9O.C33H32N8O.4H2O.4H2/c1-24-7-12-39-32(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;36-30-5-1-2-6-31(30)48-15-11-24-18-25-20-39-35(42-28-9-7-27(8-10-28)41-29-4-3-12-37-21-29)43-32(25)45(34(24)46)22-26-19-38-23-40-33(26)49-44-13-16-47-17-14-44;1-4-30-31(36-16-15-35-30)23-43-32-26(20-25(33(43)44)7-6-24-12-18-42(5-2)19-13-24)21-37-34(40-32)39-28-10-8-27(9-11-28)38-29-14-17-41(3)22-29;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;;;;;;;;/h4,6,8,11-12,19-22,26,37H,7,9-10,13-18,23H2,1-2H3,(H,40,41,42);1-2,5-10,18-20,23,29,37,41H,3-4,12-14,16-17,21-22H2,(H,39,42,43);8-11,15-16,20-21,24,29,38H,4-5,12-14,17-19,22-23H2,1-3H3,(H,37,39,40);3-6,9-12,17-20,30,34,38H,13-16,21H2,1-2H3,(H,35,39,40);4*1H2;4*1H.

What are the key properties of 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate?

6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate has a molecular weight of 2523.10 g/mol, XLogP of 15.47, 29 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(1-ethylpiperidin-4-yl)ethynyl]-8-[(3-ethylpyrazin-2-yl)methyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-fluorophenoxy)ethynyl]-8-[(4-morpholin-4-ylsulfanylpyrimidin-5-yl)methyl]-2-[4-(piperidin-3-ylamino)anilino]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 hydrogen;tetrahydrate is sourced from PubChem (CID 159834920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).