tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C33H38FN5O4 — CID 140956838

About tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 140956838) has the molecular formula C33H38FN5O4 and a molecular weight of 587.70 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 140956838
• Molecular Formula: C33H38FN5O4
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.29
• IUPAC Name: tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1c(O)cccc1F
• InChI: InChI=1S/C33H38FN5O4/c1-19(2)22-11-8-9-13-25(22)39-30-23(17-20(3)28(35-30)27-24(34)12-10-14-26(27)40)29(36-31(39)41)38-16-15-37(18-21(38)4)32(42)43-33(5,6)7/h8-14,17,19,21,40H,15-16,18H2,1-7H3/t21-/m0/s1
• InChIKey: ZPIUZGXSVAZLJV-NRFANRHFSA-N
• XLogP: 6.17
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 140956838) is tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)nc(=O)n(-c3ccccc3C(C)C)c2nc1-c1c(O)cccc1F.

What is the InChIKey of tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is ZPIUZGXSVAZLJV-NRFANRHFSA-N. The full InChI is InChI=1S/C33H38FN5O4/c1-19(2)22-11-8-9-13-25(22)39-30-23(17-20(3)28(35-30)27-24(34)12-10-14-26(27)40)29(36-31(39)41)38-16-15-37(18-21(38)4)32(42)43-33(5,6)7/h8-14,17,19,21,40H,15-16,18H2,1-7H3/t21-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-oxo-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140956838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).