benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate

C32H38N6O3 — CID 150697088

About benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 150697088) has the molecular formula C32H38N6O3 and a molecular weight of 554.70 g/mol. Its IUPAC name is benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 150697088
• Molecular Formula: C32H38N6O3
• Molecular Weight: 554.70 g/mol
• Exact Mass: 554.30
• IUPAC Name: benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)[C@H](C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc21
• InChI: InChI=1S/C32H38N6O3/c1-22(2)24(4)38-29(39)15-12-27-20-33-31(35-30(27)38)34-23(3)26-10-13-28(14-11-26)36-16-18-37(19-17-36)32(40)41-21-25-8-6-5-7-9-25/h5-15,20,22-24H,16-19,21H2,1-4H3,(H,33,34,35)/t23-,24-/m0/s1
• InChIKey: JLBNADOSJYHTOG-ZEQRLZLVSA-N
• XLogP: 5.64
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate (CID 150697088) is benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate is CC(C)[C@H](C)n1c(=O)ccc2cnc(N[C@@H](C)c3ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc21.

What is the InChIKey of benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

The InChIKey is JLBNADOSJYHTOG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H38N6O3/c1-22(2)24(4)38-29(39)15-12-27-20-33-31(35-30(27)38)34-23(3)26-10-13-28(14-11-26)36-16-18-37(19-17-36)32(40)41-21-25-8-6-5-7-9-25/h5-15,20,22-24H,16-19,21H2,1-4H3,(H,33,34,35)/t23-,24-/m0/s1.

What are the key properties of benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate?

benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[4-[(1S)-1-[[8-[(2S)-3-methylbutan-2-yl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 150697088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).