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

C34H27F6N5O2 — CID 21106367

IUPAC1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C32H26F3N5.C2HF3O2/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;3-2(4,5)1(6)7/h2-18H,19-20H2,1H3,(H2,36,37,38);(H,6,7)
InChIKeyJQNSXUDXHGRTIV-UHFFFAOYSA-N
MW651.61 g/mol
LogP8.23
Rot. Bonds6

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

1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 21106367) has the molecular formula C34H27F6N5O2 and a molecular weight of 651.61 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID21106367
Molecular FormulaC34H27F6N5O2
Molecular Weight651.61 g/mol
Exact Mass651.21
IUPAC Name1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C32H26F3N5.C2HF3O2/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;3-2(4,5)1(6)7/h2-18H,19-20H2,1H3,(H2,36,37,38);(H,6,7)
InChIKeyJQNSXUDXHGRTIV-UHFFFAOYSA-N
XLogP8.23
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.61
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 21106367) is 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is Cn1ccc2c3c(N(Cc4ccccc4)Cc4ccccc4)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is JQNSXUDXHGRTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N5.C2HF3O2/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;3-2(4,5)1(6)7/h2-18H,19-20H2,1H3,(H2,36,37,38);(H,6,7).
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;2,2,2-trifluoroacetic acid?
1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 651.61 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21106367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).