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

C28H37ClFN7O3 — CID 138461007

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

tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 138461007) has the molecular formula C28H37ClFN7O3 and a molecular weight of 574.10 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 138461007
• Molecular Formula: C28H37ClFN7O3
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.26
• IUPAC Name: tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: CC(C)c1ncnc(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/C28H37ClFN7O3/c1-14(2)20-22(21(15(3)4)32-13-31-20)37-25-18(10-19(30)23(29)33-25)24(34-26(37)38)35-11-17(6)36(12-16(35)5)27(39)40-28(7,8)9/h10,13-17H,11-12H2,1-9H3/t16-,17+/m0/s1
• InChIKey: QQHZWYIEGIHQAZ-DLBZAZTESA-N
• XLogP: 5.44
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 138461007) is tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is CC(C)c1ncnc(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-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is QQHZWYIEGIHQAZ-DLBZAZTESA-N. The full InChI is InChI=1S/C28H37ClFN7O3/c1-14(2)20-22(21(15(3)4)32-13-31-20)37-25-18(10-19(30)23(29)33-25)24(34-26(37)38)35-11-17(6)36(12-16(35)5)27(39)40-28(7,8)9/h10,13-17H,11-12H2,1-9H3/t16-,17+/m0/s1.

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

tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 574.10 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[7-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 138461007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).