N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide

C24H34N6O — CID 45488387

IUPACN-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1
InChIInChI=1S/C24H34N6O/c1-30-15-7-12-20(30)13-14-25-24-27-17-21(22(29-24)28-19-10-5-6-11-19)23(31)26-16-18-8-3-2-4-9-18/h2-4,8-9,17,19-20H,5-7,10-16H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyDUECHGLMSZLVFC-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.66
Rot. Bonds9

About N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide

N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (PubChem CID 45488387) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
PubChem CID45488387
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC NameN-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
SMILESCN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1
InChIInChI=1S/C24H34N6O/c1-30-15-7-12-20(30)13-14-25-24-27-17-21(22(29-24)28-19-10-5-6-11-19)23(31)26-16-18-8-3-2-4-9-18/h2-4,8-9,17,19-20H,5-7,10-16H2,1H3,(H,26,31)(H2,25,27,28,29)
InChIKeyDUECHGLMSZLVFC-UHFFFAOYSA-N
XLogP3.66
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide (CID 45488387) is N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is CN1CCCC1CCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1.
What is the InChIKey of N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
The InChIKey is DUECHGLMSZLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-30-15-7-12-20(30)13-14-25-24-27-17-21(22(29-24)28-19-10-5-6-11-19)23(31)26-16-18-8-3-2-4-9-18/h2-4,8-9,17,19-20H,5-7,10-16H2,1H3,(H,26,31)(H2,25,27,28,29).
What are the key properties of N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide?
N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 3.66, 9 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-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 45488387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).