1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

C32H26F3N5 — CID 21106368

IUPAC1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C32H26F3N5/c1-39-17-16-24-28-27(18-25(29(24)39)23-14-8-9-15-26(23)32(33,34)35)37-31(36)38-30(28)40(19-21-10-4-2-5-11-21)20-22-12-6-3-7-13-22/h2-18H,19-20H2,1H3,(H2,36,37,38)
InChIKeyDMYSKFWYYZLNQM-UHFFFAOYSA-N
MW537.59 g/mol
LogP7.60
Rot. Bonds6

About 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (PubChem CID 21106368) has the molecular formula C32H26F3N5 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
PubChem CID21106368
Molecular FormulaC32H26F3N5
Molecular Weight537.59 g/mol
Exact Mass537.21
IUPAC Name1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
SMILESCn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C32H26F3N5/c1-39-17-16-24-28-27(18-25(29(24)39)23-14-8-9-15-26(23)32(33,34)35)37-31(36)38-30(28)40(19-21-10-4-2-5-11-21)20-22-12-6-3-7-13-22/h2-18H,19-20H2,1H3,(H2,36,37,38)
InChIKeyDMYSKFWYYZLNQM-UHFFFAOYSA-N
XLogP7.60
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The IUPAC name of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine (CID 21106368) is 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The canonical SMILES for 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is Cn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21.
What is the InChIKey of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
The InChIKey is DMYSKFWYYZLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5/c1-39-17-16-24-28-27(18-25(29(24)39)23-14-8-9-15-26(23)32(33,34)35)37-31(36)38-30(28)40(19-21-10-4-2-5-11-21)20-22-12-6-3-7-13-22/h2-18H,19-20H2,1H3,(H2,36,37,38).
What are the key properties of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine?
1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine has a molecular weight of 537.59 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine is sourced from PubChem (CID 21106368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).