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

C25H20F2N6 — CID 71137551

IUPAC4-[5-[(6-fluoroindol-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(F)cc42)CC3)n1
InChIInChI=1S/C25H20F2N6/c26-17-4-2-16(3-5-17)23-24(20-9-11-29-25(28)30-20)33-19(7-8-22(33)31-23)14-32-12-10-15-1-6-18(27)13-21(15)32/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30)
InChIKeyHBWOLFLHXKKFHL-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.01
Rot. Bonds4

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

4-[5-[(6-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 71137551) has the molecular formula C25H20F2N6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 4-[5-[(6-fluoroindol-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-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID71137551
Molecular FormulaC25H20F2N6
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name4-[5-[(6-fluoroindol-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(F)cc42)CC3)n1
InChIInChI=1S/C25H20F2N6/c26-17-4-2-16(3-5-17)23-24(20-9-11-29-25(28)30-20)33-19(7-8-22(33)31-23)14-32-12-10-15-1-6-18(27)13-21(15)32/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30)
InChIKeyHBWOLFLHXKKFHL-UHFFFAOYSA-N
XLogP5.01
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(6-fluoroindol-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-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 71137551) is 4-[5-[(6-fluoroindol-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-fluoroindol-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-fluoroindol-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(F)cc42)CC3)n1.
What is the InChIKey of 4-[5-[(6-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is HBWOLFLHXKKFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6/c26-17-4-2-16(3-5-17)23-24(20-9-11-29-25(28)30-20)33-19(7-8-22(33)31-23)14-32-12-10-15-1-6-18(27)13-21(15)32/h1-6,9-13,19H,7-8,14H2,(H2,28,29,30).
What are the key properties of 4-[5-[(6-fluoroindol-1-yl)methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
4-[5-[(6-fluoroindol-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 442.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(6-fluoroindol-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 71137551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).