4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

C23H40N6O — CID 45488434

IUPAC4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NC1CCCC1
InChIInChI=1S/C23H40N6O/c1-17(2)15-25-22(30)20-16-26-23(28-21(20)27-19-10-4-5-11-19)24-12-8-14-29-13-7-6-9-18(29)3/h16-19H,4-15H2,1-3H3,(H,25,30)(H2,24,26,27,28)
InChIKeyJHEBYHBZVSQGLI-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.89
Rot. Bonds10

About 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45488434) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45488434
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC Name4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NC1CCCC1
InChIInChI=1S/C23H40N6O/c1-17(2)15-25-22(30)20-16-26-23(28-21(20)27-19-10-4-5-11-19)24-12-8-14-29-13-7-6-9-18(29)3/h16-19H,4-15H2,1-3H3,(H,25,30)(H2,24,26,27,28)
InChIKeyJHEBYHBZVSQGLI-UHFFFAOYSA-N
XLogP3.89
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45488434) is 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN2CCCCC2C)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is JHEBYHBZVSQGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c1-17(2)15-25-22(30)20-16-26-23(28-21(20)27-19-10-4-5-11-19)24-12-8-14-29-13-7-6-9-18(29)3/h16-19H,4-15H2,1-3H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).