2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

C28H34N6O — CID 23548289

IUPAC2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(C)CC2)nc1C1(c2ccccc2)CCCC1)c1cccnc1
InChIInChI=1S/C28H34N6O/c1-21(22-9-8-14-29-19-22)31-26(35)24-20-30-27(34-17-15-33(2)16-18-34)32-25(24)28(12-6-7-13-28)23-10-4-3-5-11-23/h3-5,8-11,14,19-21H,6-7,12-13,15-18H2,1-2H3,(H,31,35)
InChIKeyZQDAAJVFUSSELC-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.97
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide (PubChem CID 23548289) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
PubChem CID23548289
Molecular FormulaC28H34N6O
Molecular Weight470.62 g/mol
Exact Mass470.28
IUPAC Name2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(N2CCN(C)CC2)nc1C1(c2ccccc2)CCCC1)c1cccnc1
InChIInChI=1S/C28H34N6O/c1-21(22-9-8-14-29-19-22)31-26(35)24-20-30-27(34-17-15-33(2)16-18-34)32-25(24)28(12-6-7-13-28)23-10-4-3-5-11-23/h3-5,8-11,14,19-21H,6-7,12-13,15-18H2,1-2H3,(H,31,35)
InChIKeyZQDAAJVFUSSELC-UHFFFAOYSA-N
XLogP3.97
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide (CID 23548289) is 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(N2CCN(C)CC2)nc1C1(c2ccccc2)CCCC1)c1cccnc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide?
The InChIKey is ZQDAAJVFUSSELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O/c1-21(22-9-8-14-29-19-22)31-26(35)24-20-30-27(34-17-15-33(2)16-18-34)32-25(24)28(12-6-7-13-28)23-10-4-3-5-11-23/h3-5,8-11,14,19-21H,6-7,12-13,15-18H2,1-2H3,(H,31,35).
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide?
2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-(1-phenylcyclopentyl)-N-(1-pyridin-3-ylethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 23548289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).