3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C27H37N5O — CID 5040875

About 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 5040875) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• PubChem CID: 5040875
• Molecular Formula: C27H37N5O
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.30
• IUPAC Name: 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
• SMILES: CCN1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)CCC2CCCC2)CC3)CC1
• InChI: InChI=1S/C27H37N5O/c1-2-30-16-18-31(19-17-30)27-23-20-32(25(33)13-12-21-8-6-7-9-21)15-14-24(23)28-26(29-27)22-10-4-3-5-11-22/h3-5,10-11,21H,2,6-9,12-20H2,1H3
• InChIKey: BURAZHWSHWRRQR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The IUPAC name of 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 5040875) is 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

What is the SMILES notation for 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The canonical SMILES for 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is CCN1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)CCC2CCCC2)CC3)CC1.

What is the InChIKey of 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The InChIKey is BURAZHWSHWRRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-2-30-16-18-31(19-17-30)27-23-20-32(25(33)13-12-21-8-6-7-9-21)15-14-24(23)28-26(29-27)22-10-4-3-5-11-22/h3-5,10-11,21H,2,6-9,12-20H2,1H3.

What are the key properties of 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 447.63 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-1-[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 5040875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).