2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

C95H102F3N21O14S — CID 161386758

About 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 161386758) has the molecular formula C95H102F3N21O14S and a molecular weight of 1851.05 g/mol. Its IUPAC name is 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 161386758
• Molecular Formula: C95H102F3N21O14S
• Molecular Weight: 1851.05 g/mol
• Exact Mass: 1849.76
• IUPAC Name: 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C(=O)C(F)(F)F)CC4)cc3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(CC(=O)O)CC4)cc3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O
• InChI: InChI=1S/C32H32F3N7O4.C32H35N7O5.C31H35N7O5S/c1-46-39-29(44)26-19-42(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)43)18-36-31(38-28)37-23-8-5-20(6-9-23)11-12-40-13-15-41(16-14-40)30(45)32(33,34)35;1-44-36-31(43)27-19-39(25-10-7-22-3-2-4-23(22)17-25)30-26(29(27)42)18-33-32(35-30)34-24-8-5-21(6-9-24)11-12-37-13-15-38(16-14-37)20-28(40)41;1-43-35-30(40)27-20-38(25-11-8-22-4-3-5-23(22)18-25)29-26(28(27)39)19-32-31(34-29)33-24-9-6-21(7-10-24)12-13-36-14-16-37(17-15-36)44(2,41)42/h5-10,17-19H,2-4,11-16H2,1H3,(H,39,44)(H,36,37,38);5-10,17-19H,2-4,11-16,20H2,1H3,(H,36,43)(H,40,41)(H,33,34,35);6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34)
• InChIKey: VSLKIXVEFMJKEM-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 402.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1851.05
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 161386758) is 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(C(=O)C(F)(F)F)CC4)cc3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(CC(=O)O)CC4)cc3)ncc2c1=O.CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(CCN4CCN(S(C)(=O)=O)CC4)cc3)ncc2c1=O.

What is the InChIKey of 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is VSLKIXVEFMJKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O4.C32H35N7O5.C31H35N7O5S/c1-46-39-29(44)26-19-42(24-10-7-21-3-2-4-22(21)17-24)28-25(27(26)43)18-36-31(38-28)37-23-8-5-20(6-9-23)11-12-40-13-15-41(16-14-40)30(45)32(33,34)35;1-44-36-31(43)27-19-39(25-10-7-22-3-2-4-23(22)17-25)30-26(29(27)42)18-33-32(35-30)34-24-8-5-21(6-9-24)11-12-37-13-15-38(16-14-37)20-28(40)41;1-43-35-30(40)27-20-38(25-11-8-22-4-3-5-23(22)18-25)29-26(28(27)39)19-32-31(34-29)33-24-9-6-21(7-10-24)12-13-36-14-16-37(17-15-36)44(2,41)42/h5-10,17-19H,2-4,11-16H2,1H3,(H,39,44)(H,36,37,38);5-10,17-19H,2-4,11-16,20H2,1H3,(H,36,43)(H,40,41)(H,33,34,35);6-11,18-20H,3-5,12-17H2,1-2H3,(H,35,40)(H,32,33,34).

What are the key properties of 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide?

2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1851.05 g/mol, XLogP of 8.53, 27 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[[8-(2,3-dihydro-1H-inden-5-yl)-6-(methoxycarbamoyl)-5-oxopyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]ethyl]piperazin-1-yl]acetic acid;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-2-[4-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxo-2-[4-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]anilino]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 161386758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).