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

C25H29ClFN5O3 — CID 167088617

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

tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167088617) has the molecular formula C25H29ClFN5O3 and a molecular weight of 501.99 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 167088617
• Molecular Formula: C25H29ClFN5O3
• Molecular Weight: 501.99 g/mol
• Exact Mass: 501.19
• IUPAC Name: tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1cccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C25H29ClFN5O3/c1-14-8-7-9-15(2)19(14)32-22-17(12-18(27)20(26)28-22)21(29-23(32)33)31-11-10-30(13-16(31)3)24(34)35-25(4,5)6/h7-9,12,16H,10-11,13H2,1-6H3/t16-/m0/s1
• InChIKey: VILGHIDNROYMGL-INIZCTEOSA-N
• XLogP: 4.64
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.99
LogP ≤ 5	4.64
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-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 167088617) is tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1cccc(C)c1-n1c(=O)nc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.

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

The InChIKey is VILGHIDNROYMGL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29ClFN5O3/c1-14-8-7-9-15(2)19(14)32-22-17(12-18(27)20(26)28-22)21(29-23(32)33)31-11-10-30(13-16(31)3)24(34)35-25(4,5)6/h7-9,12,16H,10-11,13H2,1-6H3/t16-/m0/s1.

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

tert-butyl (3S)-4-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 501.99 g/mol, XLogP of 4.64, 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-[7-chloro-1-(2,6-dimethylphenyl)-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167088617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).