4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C25H34N6O3 — CID 70789756

IUPAC4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIInChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)
InChIKeyZXZLVQGNVOKCAS-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.19
Rot. Bonds11

About 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 70789756) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
PubChem CID70789756
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
SMILESCOc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
InChIInChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30)
InChIKeyZXZLVQGNVOKCAS-UHFFFAOYSA-N
XLogP3.19
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.19
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-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 70789756) is 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1.
What is the InChIKey of 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
The InChIKey is ZXZLVQGNVOKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-34-21-11-5-2-8-18(21)16-27-25-28-17-20(23(30-25)29-19-9-3-4-10-19)24(33)26-13-7-15-31-14-6-12-22(31)32/h2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2,1H3,(H,26,33)(H2,27,28,29,30).
What are the key properties of 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[(2-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70789756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).