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

C25H20F3N5O3 — CID 69145538

IUPAC7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3ccccc3Oc3ccccc3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N5O.C2HF3O2/c1-28-12-11-16-20-18(26-23(25)27-22(20)24)13-17(21(16)28)15-9-5-6-10-19(15)29-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-13H,1H3,(H4,24,25,26,27);(H,6,7)
InChIKeyRPQSAMREZHNMBG-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.38
Rot. Bonds3

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

7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69145538) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID69145538
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3ccccc3Oc3ccccc3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19N5O.C2HF3O2/c1-28-12-11-16-20-18(26-23(25)27-22(20)24)13-17(21(16)28)15-9-5-6-10-19(15)29-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-13H,1H3,(H4,24,25,26,27);(H,6,7)
InChIKeyRPQSAMREZHNMBG-UHFFFAOYSA-N
XLogP5.38
TPSA129.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 69145538) is 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is Cn1ccc2c3c(N)nc(N)nc3cc(-c3ccccc3Oc3ccccc3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is RPQSAMREZHNMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O.C2HF3O2/c1-28-12-11-16-20-18(26-23(25)27-22(20)24)13-17(21(16)28)15-9-5-6-10-19(15)29-14-7-3-2-4-8-14;3-2(4,5)1(6)7/h2-13H,1H3,(H4,24,25,26,27);(H,6,7).
What are the key properties of 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 495.46 g/mol, XLogP of 5.38, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(2-phenoxyphenyl)pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69145538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).