1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C32H35N9O2 — CID 69295124

About 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69295124) has the molecular formula C32H35N9O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69295124
• Molecular Formula: C32H35N9O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNc1ncc2cc(-c3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c3)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C32H35N9O2/c1-32(2,3)26-17-27(41(39-26)24-13-8-14-34-19-24)37-31(43)36-22-10-7-9-20(15-22)25-16-21-18-35-30(33-4)38-28(21)40(29(25)42)23-11-5-6-12-23/h7-10,13-19,23H,5-6,11-12H2,1-4H3,(H,33,35,38)(H2,36,37,43)
• InChIKey: KRTCIOQICONJDI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 131.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69295124) is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3cccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)c3)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is KRTCIOQICONJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N9O2/c1-32(2,3)26-17-27(41(39-26)24-13-8-14-34-19-24)37-31(43)36-22-10-7-9-20(15-22)25-16-21-18-35-30(33-4)38-28(21)40(29(25)42)23-11-5-6-12-23/h7-10,13-19,23H,5-6,11-12H2,1-4H3,(H,33,35,38)(H2,36,37,43).

What are the key properties of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 577.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[3-[8-cyclopentyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69295124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).