tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate

C27H32ClFN6O3 — CID 155345024

About tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate (PubChem CID 155345024) has the molecular formula C27H32ClFN6O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate
• PubChem CID: 155345024
• Molecular Formula: C27H32ClFN6O3
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.22
• IUPAC Name: tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate
• SMILES: C=CC1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc12
• InChI: InChI=1S/C27H32ClFN6O3/c1-8-17-14-33(26(37)38-27(5,6)7)11-12-34(17)23-18-13-19(29)22(28)31-24(18)35(25(36)32-23)21-16(4)9-10-30-20(21)15(2)3/h8-10,13,15,17H,1,11-12,14H2,2-7H3
• InChIKey: MPCKMIUOLCOUNJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate (CID 155345024) is tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate is C=CC1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2c(C)ccnc2C(C)C)c2nc(Cl)c(F)cc12.

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

The InChIKey is MPCKMIUOLCOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O3/c1-8-17-14-33(26(37)38-27(5,6)7)11-12-34(17)23-18-13-19(29)22(28)31-24(18)35(25(36)32-23)21-16(4)9-10-30-20(21)15(2)3/h8-10,13,15,17H,1,11-12,14H2,2-7H3.

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

tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-ethenylpiperazine-1-carboxylate is sourced from PubChem (CID 155345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).