1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C31H29FN10O2 — CID 69297030

About 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69297030) has the molecular formula C31H29FN10O2 and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• PubChem CID: 69297030
• Molecular Formula: C31H29FN10O2
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.25
• IUPAC Name: 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
• SMILES: CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4ccc5[nH]ncc5c4)c3)c(=O)n(C)c2n1
• InChI: InChI=1S/C31H29FN10O2/c1-31(2,3)28-34-15-24(25(39-28)17-7-9-22-18(10-17)14-36-41-22)38-30(44)37-23-12-16(6-8-21(23)32)20-11-19-13-35-29(33-4)40-26(19)42(5)27(20)43/h6-15H,1-5H3,(H,36,41)(H,33,35,40)(H2,37,38,44)
• InChIKey: LVEVRCCUMPLCIQ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 155.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The IUPAC name of 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69297030) is 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The canonical SMILES for 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4ccc5[nH]ncc5c4)c3)c(=O)n(C)c2n1.

What is the InChIKey of 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

The InChIKey is LVEVRCCUMPLCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN10O2/c1-31(2,3)28-34-15-24(25(39-28)17-7-9-22-18(10-17)14-36-41-22)38-30(44)37-23-12-16(6-8-21(23)32)20-11-19-13-35-29(33-4)40-26(19)42(5)27(20)43/h6-15H,1-5H3,(H,36,41)(H,33,35,40)(H2,37,38,44).

What are the key properties of 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?

1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 592.64 g/mol, XLogP of 5.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-tert-butyl-4-(1H-indazol-5-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69297030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).