6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine

C26H28BrFN6 — CID 10229900

IUPAC6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
SMILESCCCCNc1cc(Br)cn2c(-c3ccnc(NC4CCCC4)n3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H28BrFN6/c1-2-3-13-29-22-15-18(27)16-34-24(23(33-25(22)34)17-8-10-19(28)11-9-17)21-12-14-30-26(32-21)31-20-6-4-5-7-20/h8-12,14-16,20,29H,2-7,13H2,1H3,(H,30,31,32)
InChIKeyPXKQLJBZGIJPDM-UHFFFAOYSA-N
MW523.45 g/mol
LogP6.93
Rot. Bonds8

About 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine

6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine (PubChem CID 10229900) has the molecular formula C26H28BrFN6 and a molecular weight of 523.45 g/mol. Its IUPAC name is 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

Compound Name6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
PubChem CID10229900
Molecular FormulaC26H28BrFN6
Molecular Weight523.45 g/mol
Exact Mass522.15
IUPAC Name6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine
SMILESCCCCNc1cc(Br)cn2c(-c3ccnc(NC4CCCC4)n3)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C26H28BrFN6/c1-2-3-13-29-22-15-18(27)16-34-24(23(33-25(22)34)17-8-10-19(28)11-9-17)21-12-14-30-26(32-21)31-20-6-4-5-7-20/h8-12,14-16,20,29H,2-7,13H2,1H3,(H,30,31,32)
InChIKeyPXKQLJBZGIJPDM-UHFFFAOYSA-N
XLogP6.93
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 56.93
H-Bond Donors ≤ 52
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 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine?
The IUPAC name of 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine (CID 10229900) is 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine.
What is the SMILES notation for 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine?
The canonical SMILES for 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine is CCCCNc1cc(Br)cn2c(-c3ccnc(NC4CCCC4)n3)c(-c3ccc(F)cc3)nc12.
What is the InChIKey of 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine?
The InChIKey is PXKQLJBZGIJPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN6/c1-2-3-13-29-22-15-18(27)16-34-24(23(33-25(22)34)17-8-10-19(28)11-9-17)21-12-14-30-26(32-21)31-20-6-4-5-7-20/h8-12,14-16,20,29H,2-7,13H2,1H3,(H,30,31,32).
What are the key properties of 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine?
6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine has a molecular weight of 523.45 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-butyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 10229900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).