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

C26H38N6O — CID 45488296

IUPACN-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1
InChIInChI=1S/C26H38N6O/c1-20-10-7-8-16-32(20)17-9-15-27-26-29-19-23(24(31-26)30-22-13-5-6-14-22)25(33)28-18-21-11-3-2-4-12-21/h2-4,11-12,19-20,22H,5-10,13-18H2,1H3,(H,28,33)(H2,27,29,30,31)
InChIKeySCLSFPNHIFVIDL-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.44
Rot. Bonds10

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

N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (PubChem CID 45488296) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
PubChem CID45488296
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC NameN-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
SMILESCC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1
InChIInChI=1S/C26H38N6O/c1-20-10-7-8-16-32(20)17-9-15-27-26-29-19-23(24(31-26)30-22-13-5-6-14-22)25(33)28-18-21-11-3-2-4-12-21/h2-4,11-12,19-20,22H,5-10,13-18H2,1H3,(H,28,33)(H2,27,29,30,31)
InChIKeySCLSFPNHIFVIDL-UHFFFAOYSA-N
XLogP4.44
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.44
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 N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide (CID 45488296) is N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is CC1CCCCN1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1.
What is the InChIKey of N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
The InChIKey is SCLSFPNHIFVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O/c1-20-10-7-8-16-32(20)17-9-15-27-26-29-19-23(24(31-26)30-22-13-5-6-14-22)25(33)28-18-21-11-3-2-4-12-21/h2-4,11-12,19-20,22H,5-10,13-18H2,1H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(cyclopentylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).