4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C28H31FN6 — CID 71132664

IUPAC4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCCCN(Cc1ccccc1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)n21
InChIInChI=1S/C28H31FN6/c1-2-3-17-34(18-20-7-5-4-6-8-20)19-23-13-14-25-33-26(21-9-11-22(29)12-10-21)27(35(23)25)24-15-16-31-28(30)32-24/h4-12,15-16,23H,2-3,13-14,17-19H2,1H3,(H2,30,31,32)
InChIKeyCAHRHOCTHOSHQY-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.52
Rot. Bonds9

About 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 71132664) has the molecular formula C28H31FN6 and a molecular weight of 470.60 g/mol. Its IUPAC name is 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID71132664
Molecular FormulaC28H31FN6
Molecular Weight470.60 g/mol
Exact Mass470.26
IUPAC Name4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCCCN(Cc1ccccc1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)n21
InChIInChI=1S/C28H31FN6/c1-2-3-17-34(18-20-7-5-4-6-8-20)19-23-13-14-25-33-26(21-9-11-22(29)12-10-21)27(35(23)25)24-15-16-31-28(30)32-24/h4-12,15-16,23H,2-3,13-14,17-19H2,1H3,(H2,30,31,32)
InChIKeyCAHRHOCTHOSHQY-UHFFFAOYSA-N
XLogP5.52
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 71132664) is 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is CCCCN(Cc1ccccc1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)n21.
What is the InChIKey of 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is CAHRHOCTHOSHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6/c1-2-3-17-34(18-20-7-5-4-6-8-20)19-23-13-14-25-33-26(21-9-11-22(29)12-10-21)27(35(23)25)24-15-16-31-28(30)32-24/h4-12,15-16,23H,2-3,13-14,17-19H2,1H3,(H2,30,31,32).
What are the key properties of 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 470.60 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[benzyl(butyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 71132664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).