ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate

C31H40N6O5 — CID 11467300

About ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 11467300) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 11467300
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C31H40N6O5/c1-6-41-28(39)25-20(2)24-19-32-29(34-26(24)37(27(25)38)23-9-7-8-10-23)33-21-11-13-22(14-12-21)35-15-17-36(18-16-35)30(40)42-31(3,4)5/h11-14,19,23H,6-10,15-18H2,1-5H3,(H,32,33,34)
• InChIKey: PBPRYAOJRJOOFK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 11467300) is ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is PBPRYAOJRJOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-6-41-28(39)25-20(2)24-19-32-29(34-26(24)37(27(25)38)23-9-7-8-10-23)33-21-11-13-22(14-12-21)35-15-17-36(18-16-35)30(40)42-31(3,4)5/h11-14,19,23H,6-10,15-18H2,1-5H3,(H,32,33,34).

What are the key properties of ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 11467300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).