3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol

C21H20F3N5O — CID 11409968

IUPAC3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol
SMILESCn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C21H20F3N5O/c1-29-9-7-13-17-16(27-20(25)28-19(17)26-8-4-10-30)11-14(18(13)29)12-5-2-3-6-15(12)21(22,23)24/h2-3,5-7,9,11,30H,4,8,10H2,1H3,(H3,25,26,27,28)
InChIKeyRKQXLIQYPYDMRF-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.18
Rot. Bonds5

About 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol

3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol (PubChem CID 11409968) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol
PubChem CID11409968
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol
SMILESCn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C21H20F3N5O/c1-29-9-7-13-17-16(27-20(25)28-19(17)26-8-4-10-30)11-14(18(13)29)12-5-2-3-6-15(12)21(22,23)24/h2-3,5-7,9,11,30H,4,8,10H2,1H3,(H3,25,26,27,28)
InChIKeyRKQXLIQYPYDMRF-UHFFFAOYSA-N
XLogP4.18
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol (CID 11409968) is 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol is Cn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3ccccc3C(F)(F)F)c21.
What is the InChIKey of 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol?
The InChIKey is RKQXLIQYPYDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-29-9-7-13-17-16(27-20(25)28-19(17)26-8-4-10-30)11-14(18(13)29)12-5-2-3-6-15(12)21(22,23)24/h2-3,5-7,9,11,30H,4,8,10H2,1H3,(H3,25,26,27,28).
What are the key properties of 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol?
3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol has a molecular weight of 415.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol is sourced from PubChem (CID 11409968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).