bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C145H137F5N36O5S2 — CID 159054252

About bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 159054252) has the molecular formula C145H137F5N36O5S2 and a molecular weight of 2623.06 g/mol. Its IUPAC name is bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• PubChem CID: 159054252
• Molecular Formula: C145H137F5N36O5S2
• Molecular Weight: 2623.06 g/mol
• Exact Mass: 2621.09
• IUPAC Name: bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
• SMILES: Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccncc2C2CC2)c1=O.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cnccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2C2CC2)c1=O
• InChI: InChI=1S/2C31H30FN7OS.2C28H26FN7O.C27H25FN8O/c1-19-7-13-41-28(19)25-14-21-17-35-31(36-23-4-5-27(26(32)15-23)38-11-9-33-10-12-38)37-29(21)39(30(25)40)18-22-16-34-8-6-24(22)20-2-3-20;1-19-7-13-41-28(19)24-14-22-16-35-31(36-23-4-5-27(26(32)15-23)38-11-9-33-10-12-38)37-29(22)39(30(24)40)18-21-6-8-34-17-25(21)20-2-3-20;2*29-24-14-22(7-8-25(24)35-11-9-31-10-12-35)33-28-32-16-21-13-20(15-30)27(37)36(26(21)34-28)17-19-3-1-2-4-23(19)18-5-6-18;28-22-13-20(5-6-24(22)35-10-8-30-9-11-35)33-27-32-15-19-12-18(14-29)26(37)36(25(19)34-27)16-23-21(17-3-4-17)2-1-7-31-23/h2*4-8,13-17,20,33H,2-3,9-12,18H2,1H3,(H,35,36,37);2*1-4,7-8,13-14,16,18,31H,5-6,9-12,17H2,(H,32,33,34);1-2,5-7,12-13,15,17,30H,3-4,8-11,16H2,(H,32,33,34)
• InChIKey: JXQSKDFBAHQILT-UHFFFAOYSA-N
• XLogP: 21.92
• TPSA: 485.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2623.06
LogP ≤ 5	21.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The IUPAC name of bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 159054252) is bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

What is the SMILES notation for bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The canonical SMILES for bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccncc2C2CC2)c1=O.Cc1ccsc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2cnccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C2CC2)c1=O.N#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ncccc2C2CC2)c1=O.

What is the InChIKey of bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

The InChIKey is JXQSKDFBAHQILT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H30FN7OS.2C28H26FN7O.C27H25FN8O/c1-19-7-13-41-28(19)25-14-21-17-35-31(36-23-4-5-27(26(32)15-23)38-11-9-33-10-12-38)37-29(21)39(30(25)40)18-22-16-34-8-6-24(22)20-2-3-20;1-19-7-13-41-28(19)24-14-22-16-35-31(36-23-4-5-27(26(32)15-23)38-11-9-33-10-12-38)37-29(22)39(30(24)40)18-21-6-8-34-17-25(21)20-2-3-20;2*29-24-14-22(7-8-25(24)35-11-9-31-10-12-35)33-28-32-16-21-13-20(15-30)27(37)36(26(21)34-28)17-19-3-1-2-4-23(19)18-5-6-18;28-22-13-20(5-6-24(22)35-10-8-30-9-11-35)33-27-32-15-19-12-18(14-29)26(37)36(25(19)34-27)16-23-21(17-3-4-17)2-1-7-31-23/h2*4-8,13-17,20,33H,2-3,9-12,18H2,1H3,(H,35,36,37);2*1-4,7-8,13-14,16,18,31H,5-6,9-12,17H2,(H,32,33,34);1-2,5-7,12-13,15,17,30H,3-4,8-11,16H2,(H,32,33,34).

What are the key properties of bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?

bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 2623.06 g/mol, XLogP of 21.92, 32 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-[(2-cyclopropylphenyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile);8-[(3-cyclopropyl-4-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(4-cyclopropyl-3-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-6-(3-methylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;8-[(3-cyclopropyl-2-pyridinyl)methyl]-2-(3-fluoro-4-piperazin-1-ylanilino)-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 159054252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).