1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea

C29H35FN8O3 — CID 69295250

About 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (PubChem CID 69295250) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
• PubChem CID: 69295250
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea
• SMILES: CNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(F)c3)c(=O)n(C(C)(C)CO)c2n1
• InChI: InChI=1S/C29H35FN8O3/c1-28(2,3)22-13-23(38(36-22)18-9-7-8-17(30)11-18)34-27(41)33-21-12-19(21)20-10-16-14-32-26(31-6)35-24(16)37(25(20)40)29(4,5)15-39/h7-11,13-14,19,21,39H,12,15H2,1-6H3,(H,31,32,35)(H2,33,34,41)
• InChIKey: HVAROCNBAOSFSH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 138.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea (CID 69295250) is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea is CNc1ncc2cc(C3CC3NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(F)c3)c(=O)n(C(C)(C)CO)c2n1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

The InChIKey is HVAROCNBAOSFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-28(2,3)22-13-23(38(36-22)18-9-7-8-17(30)11-18)34-27(41)33-21-12-19(21)20-10-16-14-32-26(31-6)35-24(16)37(25(20)40)29(4,5)15-39/h7-11,13-14,19,21,39H,12,15H2,1-6H3,(H,31,32,35)(H2,33,34,41).

What are the key properties of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea?

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea has a molecular weight of 562.65 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-[8-(1-hydroxy-2-methylpropan-2-yl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]cyclopropyl]urea is sourced from PubChem (CID 69295250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).