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

C21H36N6O — CID 45488379

IUPAC4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NC1CCCC1
InChIInChI=1S/C21H36N6O/c1-16(2)14-23-20(28)18-15-24-21(22-10-7-13-27-11-5-6-12-27)26-19(18)25-17-8-3-4-9-17/h15-17H,3-14H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyGYWPPKLTMNZIOY-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.11
Rot. Bonds10

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

4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (PubChem CID 45488379) has the molecular formula C21H36N6O and a molecular weight of 388.56 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
PubChem CID45488379
Molecular FormulaC21H36N6O
Molecular Weight388.56 g/mol
Exact Mass388.30
IUPAC Name4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NC1CCCC1
InChIInChI=1S/C21H36N6O/c1-16(2)14-23-20(28)18-15-24-21(22-10-7-13-27-11-5-6-12-27)26-19(18)25-17-8-3-4-9-17/h15-17H,3-14H2,1-2H3,(H,23,28)(H2,22,24,25,26)
InChIKeyGYWPPKLTMNZIOY-UHFFFAOYSA-N
XLogP3.11
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.11
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)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide (CID 45488379) is 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCCN2CCCC2)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is GYWPPKLTMNZIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O/c1-16(2)14-23-20(28)18-15-24-21(22-10-7-13-27-11-5-6-12-27)26-19(18)25-17-8-3-4-9-17/h15-17H,3-14H2,1-2H3,(H,23,28)(H2,22,24,25,26).
What are the key properties of 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide?
4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-(2-methylpropyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).