tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

C35H40FN7O3 — CID 164523536

About tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 164523536) has the molecular formula C35H40FN7O3 and a molecular weight of 625.75 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 164523536
• Molecular Formula: C35H40FN7O3
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.32
• IUPAC Name: tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc(F)c(-c2nc3c(cc2C#N)c(N2C(C)CN(C(=O)OC(C)(C)C)CC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
• InChI: InChI=1S/C35H40FN7O3/c1-19(2)28-30(21(4)12-13-38-28)43-31-26(15-24(16-37)29(39-31)25-14-20(3)10-11-27(25)36)32(40-33(43)44)42-22(5)17-41(18-23(42)6)34(45)46-35(7,8)9/h10-15,19,22-23H,17-18H2,1-9H3
• InChIKey: NTFURCYCSRSAKT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 164523536) is tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is Cc1ccc(F)c(-c2nc3c(cc2C#N)c(N2C(C)CN(C(=O)OC(C)(C)C)CC2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1.

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

The InChIKey is NTFURCYCSRSAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN7O3/c1-19(2)28-30(21(4)12-13-38-28)43-31-26(15-24(16-37)29(39-31)25-14-20(3)10-11-27(25)36)32(40-33(43)44)42-22(5)17-41(18-23(42)6)34(45)46-35(7,8)9/h10-15,19,22-23H,17-18H2,1-9H3.

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

tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 625.75 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-cyano-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 164523536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).