2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C30H30F2N6O3 — CID 25218657

About 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 25218657) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 25218657
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4(F)F)cc3)ncc2c1=O
• InChI: InChI=1S/C30H30F2N6O3/c1-37-13-12-25(30(31,32)17-37)19-6-9-21(10-7-19)34-29-33-15-23-26(39)24(28(40)36-41-2)16-38(27(23)35-29)22-11-8-18-4-3-5-20(18)14-22/h6-11,14-16,25H,3-5,12-13,17H2,1-2H3,(H,36,40)(H,33,34,35)
• InChIKey: QZCQOYQWDNEOJU-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 25218657) is 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4(F)F)cc3)ncc2c1=O.

What is the InChIKey of 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is QZCQOYQWDNEOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-37-13-12-25(30(31,32)17-37)19-6-9-21(10-7-19)34-29-33-15-23-26(39)24(28(40)36-41-2)16-38(27(23)35-29)22-11-8-18-4-3-5-20(18)14-22/h6-11,14-16,25H,3-5,12-13,17H2,1-2H3,(H,36,40)(H,33,34,35).

What are the key properties of 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?

2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,3-difluoro-1-methylpiperidin-4-yl)anilino]-8-(2,3-dihydro-1H-inden-5-yl)-N-methoxy-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 25218657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).