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

C25H20BrFN6 — CID 59641257

IUPAC4-[(5S)-5-[(5-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)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C25H20BrFN6/c26-17-3-7-21-16(13-17)10-12-32(21)14-19-6-8-22-31-23(15-1-4-18(27)5-2-15)24(33(19)22)20-9-11-29-25(28)30-20/h1-5,7,9-13,19H,6,8,14H2,(H2,28,29,30)/t19-/m0/s1
InChIKeyYJVAICCBLNUWIQ-IBGZPJMESA-N
MW503.38 g/mol
LogP5.63
Rot. Bonds4

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

4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641257) has the molecular formula C25H20BrFN6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-[(5S)-5-[(5-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-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID59641257
Molecular FormulaC25H20BrFN6
Molecular Weight503.38 g/mol
Exact Mass502.09
IUPAC Name4-[(5S)-5-[(5-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)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1
InChIInChI=1S/C25H20BrFN6/c26-17-3-7-21-16(13-17)10-12-32(21)14-19-6-8-22-31-23(15-1-4-18(27)5-2-15)24(33(19)22)20-9-11-29-25(28)30-20/h1-5,7,9-13,19H,6,8,14H2,(H2,28,29,30)/t19-/m0/s1
InChIKeyYJVAICCBLNUWIQ-IBGZPJMESA-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-[(5S)-5-[(5-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-[(5S)-5-[(5-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-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641257) is 4-[(5S)-5-[(5-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-[(5S)-5-[(5-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-[(5S)-5-[(5-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)nc3n2[C@H](Cn2ccc4cc(Br)ccc42)CC3)n1.
What is the InChIKey of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is YJVAICCBLNUWIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20BrFN6/c26-17-3-7-21-16(13-17)10-12-32(21)14-19-6-8-22-31-23(15-1-4-18(27)5-2-15)24(33(19)22)20-9-11-29-25(28)30-20/h1-5,7,9-13,19H,6,8,14H2,(H2,28,29,30)/t19-/m0/s1.
What are the key properties of 4-[(5S)-5-[(5-bromoindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
4-[(5S)-5-[(5-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-[(5S)-5-[(5-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 59641257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).