1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea

C29H35FN8O2 — CID 90747349

About 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea

1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea (PubChem CID 90747349) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea
• PubChem CID: 90747349
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea
• SMILES: CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(CC(C)(C)C)[nH]n4)c(F)cc3C)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C29H35FN8O2/c1-16-10-22(30)23(33-28(40)34-24-12-18(36-37-24)14-29(2,3)4)13-20(16)21-11-17-15-32-27(31-5)35-25(17)38(26(21)39)19-8-6-7-9-19/h10-13,15,19H,6-9,14H2,1-5H3,(H,31,32,35)(H3,33,34,36,37,40)
• InChIKey: MLRZCRSAYQINGM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 129.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea?

The IUPAC name of 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea (CID 90747349) is 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea.

What is the SMILES notation for 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea?

The canonical SMILES for 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4cc(CC(C)(C)C)[nH]n4)c(F)cc3C)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea?

The InChIKey is MLRZCRSAYQINGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-16-10-22(30)23(33-28(40)34-24-12-18(36-37-24)14-29(2,3)4)13-20(16)21-11-17-15-32-27(31-5)35-25(17)38(26(21)39)19-8-6-7-9-19/h10-13,15,19H,6-9,14H2,1-5H3,(H,31,32,35)(H3,33,34,36,37,40).

What are the key properties of 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea?

1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea has a molecular weight of 546.65 g/mol, XLogP of 6.02, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-fluoro-4-methylphenyl]-3-[5-(2,2-dimethylpropyl)-1H-pyrazol-3-yl]urea is sourced from PubChem (CID 90747349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).