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

C23H29N7O — CID 45488210

IUPACN-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1
InChIInChI=1S/C23H29N7O/c31-22(26-15-18-7-2-1-3-8-18)20-16-27-23(25-11-6-13-30-14-12-24-17-30)29-21(20)28-19-9-4-5-10-19/h1-3,7-8,12,14,16-17,19H,4-6,9-11,13,15H2,(H,26,31)(H2,25,27,28,29)
InChIKeyNMIIWMHZPFKIMB-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.46
Rot. Bonds10

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

N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488210) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488210
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1
InChIInChI=1S/C23H29N7O/c31-22(26-15-18-7-2-1-3-8-18)20-16-27-23(25-11-6-13-30-14-12-24-17-30)29-21(20)28-19-9-4-5-10-19/h1-3,7-8,12,14,16-17,19H,4-6,9-11,13,15H2,(H,26,31)(H2,25,27,28,29)
InChIKeyNMIIWMHZPFKIMB-UHFFFAOYSA-N
XLogP3.46
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.46
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 N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488210) is N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1NC1CCCC1.
What is the InChIKey of N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is NMIIWMHZPFKIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c31-22(26-15-18-7-2-1-3-8-18)20-16-27-23(25-11-6-13-30-14-12-24-17-30)29-21(20)28-19-9-4-5-10-19/h1-3,7-8,12,14,16-17,19H,4-6,9-11,13,15H2,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopentylamino)-2-(3-imidazol-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).