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

C25H20BrFN6 — CID 59640874

IUPAC4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4ccc(Br)cc42)CC3)n1
InChIInChI=1S/C25H20BrFN6/c26-17-4-1-15-10-12-32(21(15)13-17)14-19-7-8-22-31-23(16-2-5-18(27)6-3-16)24(33(19)22)20-9-11-29-25(28)30-20/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30)
InChIKeyBUBJSXAOLICOAP-UHFFFAOYSA-N
MW503.38 g/mol
LogP5.63
Rot. Bonds4

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

4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59640874) has the molecular formula C25H20BrFN6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID59640874
Molecular FormulaC25H20BrFN6
Molecular Weight503.38 g/mol
Exact Mass502.09
IUPAC Name4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4ccc(Br)cc42)CC3)n1
InChIInChI=1S/C25H20BrFN6/c26-17-4-1-15-10-12-32(21(15)13-17)14-19-7-8-22-31-23(16-2-5-18(27)6-3-16)24(33(19)22)20-9-11-29-25(28)30-20/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30)
InChIKeyBUBJSXAOLICOAP-UHFFFAOYSA-N
XLogP5.63
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59640874) is 4-[5-[(6-bromoindol-1-yl)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-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4ccc(Br)cc42)CC3)n1.
What is the InChIKey of 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is BUBJSXAOLICOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrFN6/c26-17-4-1-15-10-12-32(21(15)13-17)14-19-7-8-22-31-23(16-2-5-18(27)6-3-16)24(33(19)22)20-9-11-29-25(28)30-20/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30).
What are the key properties of 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 503.38 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59640874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).