4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

C20H31N7O — CID 45489049

IUPAC4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1
InChIInChI=1S/C20H31N7O/c1-15(2)12-23-19(28)17-13-24-20(22-8-5-10-27-11-9-21-14-27)26-18(17)25-16-6-3-4-7-16/h9,11,13-16H,3-8,10,12H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyNPEAVZFPOHUTGN-UHFFFAOYSA-N
MW385.52 g/mol
LogP2.92
Rot. Bonds10

About 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 45489049) has the molecular formula C20H31N7O and a molecular weight of 385.52 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID45489049
Molecular FormulaC20H31N7O
Molecular Weight385.52 g/mol
Exact Mass385.26
IUPAC Name4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1
InChIInChI=1S/C20H31N7O/c1-15(2)12-23-19(28)17-13-24-20(22-8-5-10-27-11-9-21-14-27)26-18(17)25-16-6-3-4-7-16/h9,11,13-16H,3-8,10,12H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyNPEAVZFPOHUTGN-UHFFFAOYSA-N
XLogP2.92
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 45489049) is 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is NPEAVZFPOHUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O/c1-15(2)12-23-19(28)17-13-24-20(22-8-5-10-27-11-9-21-14-27)26-18(17)25-16-6-3-4-7-16/h9,11,13-16H,3-8,10,12H2,1-2H3,(H,23,28)(H2,22,24,25,26).
What are the key properties of 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 385.52 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 45489049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).