8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

C128H133FN26O10S3 — CID 160618175

About 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 160618175) has the molecular formula C128H133FN26O10S3 and a molecular weight of 2310.84 g/mol. Its IUPAC name is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160618175
• Molecular Formula: C128H133FN26O10S3
• Molecular Weight: 2310.84 g/mol
• Exact Mass: 2308.98
• IUPAC Name: 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2N2CCOCC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2S(=O)(=O)CC)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5cccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1
• InChI: InChI=1S/C34H31FN6OS.C32H35N7O4S.C32H35N7O2.C30H32N6O3S/c1-39-15-17-40(18-16-39)27-12-10-26(11-13-27)37-34-36-21-25-20-24(9-14-28-4-3-19-43-28)33(42)41(32(25)38-34)22-30-29(23-7-8-23)5-2-6-31(30)35;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)44(41,42)38-17-19-43-20-18-38;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)38-17-19-41-20-18-38;1-4-8-22-19-24-20-31-30(32-25-11-13-26(14-12-25)35-17-15-34(3)16-18-35)33-28(24)36(29(22)37)21-23-9-6-7-10-27(23)40(38,39)5-2/h2-6,10-13,19-21,23H,7-8,15-18,22H2,1H3,(H,36,37,38);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);6-7,9-14,19-20H,5,15-18,21H2,1-3H3,(H,31,32,33)
• InChIKey: RGJAUPSUAQGPKL-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 358.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.84
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one (CID 160618175) is 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2N2CCOCC2)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2S(=O)(=O)CC)c1=O.CC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1=O.CN1CCN(c2ccc(Nc3ncc4cc(C#Cc5cccs5)c(=O)n(Cc5c(F)cccc5C5CC5)c4n3)cc2)CC1.

What is the InChIKey of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RGJAUPSUAQGPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6OS.C32H35N7O4S.C32H35N7O2.C30H32N6O3S/c1-39-15-17-40(18-16-39)27-12-10-26(11-13-27)37-34-36-21-25-20-24(9-14-28-4-3-19-43-28)33(42)41(32(25)38-34)22-30-29(23-7-8-23)5-2-6-31(30)35;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)44(41,42)38-17-19-43-20-18-38;1-3-6-24-21-26-22-33-32(34-27-9-11-28(12-10-27)37-15-13-36(2)14-16-37)35-30(26)39(31(24)40)23-25-7-4-5-8-29(25)38-17-19-41-20-18-38;1-4-8-22-19-24-20-31-30(32-25-11-13-26(14-12-25)35-17-15-34(3)16-18-35)33-28(24)36(29(22)37)21-23-9-6-7-10-27(23)40(38,39)5-2/h2-6,10-13,19-21,23H,7-8,15-18,22H2,1H3,(H,36,37,38);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);4-5,7-12,21-22H,13-20,23H2,1-2H3,(H,33,34,35);6-7,9-14,19-20H,5,15-18,21H2,1-3H3,(H,31,32,33).

What are the key properties of 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one?

8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2310.84 g/mol, XLogP of 15.58, 26 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-cyclopropyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-(2-thiophen-2-ylethynyl)pyrido[2,3-d]pyrimidin-7-one;8-[(2-ethylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[(2-morpholin-4-ylsulfonylphenyl)methyl]-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160618175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).