tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H33ClFN5O3 — CID 146235218

About tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146235218) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 146235218
• Molecular Formula: C27H33ClFN5O3
• Molecular Weight: 530.04 g/mol
• Exact Mass: 529.23
• IUPAC Name: tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(Cl)c(F)cc12
• InChI: InChI=1S/C27H33ClFN5O3/c1-16-15-32(25(36)37-27(5,6)7)12-13-33(16)22-17-14-19(29)21(28)30-23(17)34(24(35)31-22)20-11-9-8-10-18(20)26(2,3)4/h8-11,14,16H,12-13,15H2,1-7H3/t16-/m0/s1
• InChIKey: JVECXUMZPHZGGW-INIZCTEOSA-N
• XLogP: 5.32
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146235218) is tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(C)(C)C)c2nc(Cl)c(F)cc12.

What is the InChIKey of tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is JVECXUMZPHZGGW-INIZCTEOSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-16-15-32(25(36)37-27(5,6)7)12-13-33(16)22-17-14-19(29)21(28)30-23(17)34(24(35)31-22)20-11-9-8-10-18(20)26(2,3)4/h8-11,14,16H,12-13,15H2,1-7H3/t16-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 530.04 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-7-chloro-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146235218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).