tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C32H41N7O4 — CID 86272458

About tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 86272458) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 86272458
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc2c1CCC2
• InChI: InChI=1S/C32H41N7O4/c1-6-8-21-17-20(2)35-29(40)24(21)19-34-30(41)27-23-9-7-10-25(23)36-28(37-27)22-11-12-26(33-18-22)38-13-15-39(16-14-38)31(42)43-32(3,4)5/h11-12,17-18H,6-10,13-16,19H2,1-5H3,(H,34,41)(H,35,40)
• InChIKey: DJXURNAKEMJZEH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 86272458) is tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)nc2c1CCC2.

What is the InChIKey of tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

The InChIKey is DJXURNAKEMJZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-6-8-21-17-20(2)35-29(40)24(21)19-34-30(41)27-23-9-7-10-25(23)36-28(37-27)22-11-12-26(33-18-22)38-13-15-39(16-14-38)31(42)43-32(3,4)5/h11-12,17-18H,6-10,13-16,19H2,1-5H3,(H,34,41)(H,35,40).

What are the key properties of tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methylcarbamoyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 86272458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).