tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C29H38ClFN6O3 — CID 153292738

About tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292738) has the molecular formula C29H38ClFN6O3 and a molecular weight of 573.11 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 153292738
• Molecular Formula: C29H38ClFN6O3
• Molecular Weight: 573.11 g/mol
• Exact Mass: 572.27
• IUPAC Name: tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)c1cncc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C29H38ClFN6O3/c1-15(2)20-11-32-12-21(16(3)4)23(20)37-26-19(10-22(31)24(30)33-26)25(34-27(37)38)35-13-18(6)36(14-17(35)5)28(39)40-29(7,8)9/h10-12,15-18H,13-14H2,1-9H3/t17-,18+/m0/s1
• InChIKey: UTPAWNWOGGVWCE-ZWKOTPCHSA-N
• XLogP: 6.05
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.11
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292738) is tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1cncc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.

What is the InChIKey of tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is UTPAWNWOGGVWCE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C29H38ClFN6O3/c1-15(2)20-11-32-12-21(16(3)4)23(20)37-26-19(10-22(31)24(30)33-26)25(34-27(37)38)35-13-18(6)36(14-17(35)5)28(39)40-29(7,8)9/h10-12,15-18H,13-14H2,1-9H3/t17-,18+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 573.11 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-chloro-1-[3,5-di(propan-2-yl)-4-pyridinyl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).