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

C37H45FN6O3 — CID 162732726

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

tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 162732726) has the molecular formula C37H45FN6O3 and a molecular weight of 640.80 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 162732726
• Molecular Formula: C37H45FN6O3
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.35
• IUPAC Name: tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc(F)c(-c2nc3c(cc2C2CC2)c(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1
• InChI: InChI=1S/C37H45FN6O3/c1-20(2)30-32(22(4)14-15-39-30)44-34-28(17-26(25-11-12-25)31(40-34)27-16-21(3)10-13-29(27)38)33(41-35(44)45)42-18-24(6)43(19-23(42)5)36(46)47-37(7,8)9/h10,13-17,20,23-25H,11-12,18-19H2,1-9H3/t23-,24+/m0/s1
• InChIKey: SVEFBIDTTXBHDU-BJKOFHAPSA-N
• XLogP: 7.43
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 162732726) is tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is Cc1ccc(F)c(-c2nc3c(cc2C2CC2)c(N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)nc(=O)n3-c2c(C)ccnc2C(C)C)c1.

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

The InChIKey is SVEFBIDTTXBHDU-BJKOFHAPSA-N. The full InChI is InChI=1S/C37H45FN6O3/c1-20(2)30-32(22(4)14-15-39-30)44-34-28(17-26(25-11-12-25)31(40-34)27-16-21(3)10-13-29(27)38)33(41-35(44)45)42-18-24(6)43(19-23(42)5)36(46)47-37(7,8)9/h10,13-17,20,23-25H,11-12,18-19H2,1-9H3/t23-,24+/m0/s1.

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

tert-butyl (2R,5S)-4-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 7.43, 5 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-[6-cyclopropyl-7-(2-fluoro-5-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 162732726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).