7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

C20H18F3N5O2 — CID 69147248

IUPAC7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5.C2HF3O2/c1-10-5-3-4-6-11(10)13-9-14-15(17(19)22-18(20)21-14)12-7-8-23(2)16(12)13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H4,19,20,21,22);(H,6,7)
InChIKeyTUILSHNCBAJZCZ-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.89
Rot. Bonds1

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

7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69147248) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID69147248
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N5.C2HF3O2/c1-10-5-3-4-6-11(10)13-9-14-15(17(19)22-18(20)21-14)12-7-8-23(2)16(12)13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H4,19,20,21,22);(H,6,7)
InChIKeyTUILSHNCBAJZCZ-UHFFFAOYSA-N
XLogP3.89
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 69147248) is 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is Cc1ccccc1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is TUILSHNCBAJZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5.C2HF3O2/c1-10-5-3-4-6-11(10)13-9-14-15(17(19)22-18(20)21-14)12-7-8-23(2)16(12)13;3-2(4,5)1(6)7/h3-9H,1-2H3,(H4,19,20,21,22);(H,6,7).
What are the key properties of 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 3.89, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(2-methylphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).