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

C25H31F3N6O2 — CID 71552867

IUPAC4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1NC1CCCC1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)18-7-3-6-17(14-18)15-30-24-31-16-20(22(33-24)32-19-8-1-2-9-19)23(36)29-11-5-13-34-12-4-10-21(34)35/h3,6-7,14,16,19H,1-2,4-5,8-13,15H2,(H,29,36)(H2,30,31,32,33)
InChIKeyDEYBMEPLHDHHTR-UHFFFAOYSA-N
MW504.56 g/mol
LogP4.20
Rot. Bonds10

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

4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 71552867) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
PubChem CID71552867
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1NC1CCCC1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)18-7-3-6-17(14-18)15-30-24-31-16-20(22(33-24)32-19-8-1-2-9-19)23(36)29-11-5-13-34-12-4-10-21(34)35/h3,6-7,14,16,19H,1-2,4-5,8-13,15H2,(H,29,36)(H2,30,31,32,33)
InChIKeyDEYBMEPLHDHHTR-UHFFFAOYSA-N
XLogP4.20
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.20
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-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 71552867) is 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is DEYBMEPLHDHHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c26-25(27,28)18-7-3-6-17(14-18)15-30-24-31-16-20(22(33-24)32-19-8-1-2-9-19)23(36)29-11-5-13-34-12-4-10-21(34)35/h3,6-7,14,16,19H,1-2,4-5,8-13,15H2,(H,29,36)(H2,30,31,32,33).
What are the key properties of 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71552867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).