7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

C18H14F3N5 — CID 11631788

IUPAC7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N5/c19-18(20,21)12-4-2-1-3-10(12)9-26-8-7-11-14(26)6-5-13-15(11)16(22)25-17(23)24-13/h1-8H,9H2,(H4,22,23,24,25)
InChIKeyDABURTRNCGLEMD-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.82
Rot. Bonds2

About 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 11631788) has the molecular formula C18H14F3N5 and a molecular weight of 357.34 g/mol. Its IUPAC name is 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID11631788
Molecular FormulaC18H14F3N5
Molecular Weight357.34 g/mol
Exact Mass357.12
IUPAC Name7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESNc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C18H14F3N5/c19-18(20,21)12-4-2-1-3-10(12)9-26-8-7-11-14(26)6-5-13-15(11)16(22)25-17(23)24-13/h1-8H,9H2,(H4,22,23,24,25)
InChIKeyDABURTRNCGLEMD-UHFFFAOYSA-N
XLogP3.82
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 11631788) is 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is DABURTRNCGLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5/c19-18(20,21)12-4-2-1-3-10(12)9-26-8-7-11-14(26)6-5-13-15(11)16(22)25-17(23)24-13/h1-8H,9H2,(H4,22,23,24,25).
What are the key properties of 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 357.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 11631788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).