8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

C119H115ClFN29O7S — CID 157105095

About 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 157105095) has the molecular formula C119H115ClFN29O7S and a molecular weight of 2149.94 g/mol. Its IUPAC name is 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 157105095
• Molecular Formula: C119H115ClFN29O7S
• Molecular Weight: 2149.94 g/mol
• Exact Mass: 2147.89
• IUPAC Name: 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C#Cc1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2sccc2-n2cccn2)c1=O.COCCn1c(=O)c(C#CC2CCNCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(Cc3nccnc3C(C)C)c2=O)cc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cnncc1Cl
• InChI: InChI=1S/C34H34N8O.C31H25ClFN7O2.C27H23N7O2S.C27H33N7O2/c1-23(2)31-30(36-14-15-37-31)22-42-32-27(20-26(33(42)43)9-8-25-6-4-24(3)5-7-25)21-38-34(40-32)39-28-10-12-29(13-11-28)41-18-16-35-17-19-41;32-26-18-37-36-17-24(26)19-40-29-23(14-21(30(40)41)11-13-42-28-6-2-1-5-27(28)33)16-35-31(39-29)38-25-9-7-20(8-10-25)22-4-3-12-34-15-22;1-2-18-14-19-15-29-27(31-20-4-6-21(7-5-20)36-22-8-11-28-16-22)32-25(19)33(26(18)35)17-24-23(9-13-37-24)34-12-3-10-30-34;1-36-15-14-34-25-21(16-20(26(34)35)3-2-19-8-11-28-12-9-19)17-30-27(33-25)32-23-6-4-22(5-7-23)31-24-10-13-29-18-24/h4-7,10-15,20-21,23,35H,16-19,22H2,1-3H3,(H,38,39,40);1-2,5-10,14,16-18,22,34H,3-4,12,15,19H2,(H,35,38,39);1,3-7,9-10,12-15,22,28H,8,11,16-17H2,(H,29,31,32);4-7,16-17,19,24,28-29,31H,8-15,18H2,1H3,(H,30,32,33)
• InChIKey: AGEZYDHQKLRZGU-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 411.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2149.94
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

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 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 157105095) is 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n(Cc2sccc2-n2cccn2)c1=O.COCCn1c(=O)c(C#CC2CCNCC2)cc2cnc(Nc3ccc(NC4CCNC4)cc3)nc21.Cc1ccc(C#Cc2cc3cnc(Nc4ccc(N5CCNCC5)cc4)nc3n(Cc3nccnc3C(C)C)c2=O)cc1.O=c1c(C#COc2ccccc2F)cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n1Cc1cnncc1Cl.

What is the InChIKey of 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is AGEZYDHQKLRZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O.C31H25ClFN7O2.C27H23N7O2S.C27H33N7O2/c1-23(2)31-30(36-14-15-37-31)22-42-32-27(20-26(33(42)43)9-8-25-6-4-24(3)5-7-25)21-38-34(40-32)39-28-10-12-29(13-11-28)41-18-16-35-17-19-41;32-26-18-37-36-17-24(26)19-40-29-23(14-21(30(40)41)11-13-42-28-6-2-1-5-27(28)33)16-35-31(39-29)38-25-9-7-20(8-10-25)22-4-3-12-34-15-22;1-2-18-14-19-15-29-27(31-20-4-6-21(7-5-20)36-22-8-11-28-16-22)32-25(19)33(26(18)35)17-24-23(9-13-37-24)34-12-3-10-30-34;1-36-15-14-34-25-21(16-20(26(34)35)3-2-19-8-11-28-12-9-19)17-30-27(33-25)32-23-6-4-22(5-7-23)31-24-10-13-29-18-24/h4-7,10-15,20-21,23,35H,16-19,22H2,1-3H3,(H,38,39,40);1-2,5-10,14,16-18,22,34H,3-4,12,15,19H2,(H,35,38,39);1,3-7,9-10,12-15,22,28H,8,11,16-17H2,(H,29,31,32);4-7,16-17,19,24,28-29,31H,8-15,18H2,1H3,(H,30,32,33).

What are the key properties of 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2149.94 g/mol, XLogP of 15.49, 26 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(5-chloropyridazin-4-yl)methyl]-6-[2-(2-fluorophenoxy)ethynyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-8-[(3-pyrazol-1-ylthiophen-2-yl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;8-(2-methoxyethyl)-6-(2-piperidin-4-ylethynyl)-2-[4-(pyrrolidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-(4-piperazin-1-ylanilino)-8-[(3-propan-2-ylpyrazin-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 157105095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).