3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile

C27H25FN6O — CID 163290868

IUPAC3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc(C#N)ccc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C27H25FN6O/c1-15-4-5-16(12-29)8-19(15)20-11-22-21(26(30)25(20)28)13-31-27(32-22)33-23-9-18-14-34(2)7-6-17(18)10-24(23)35-3/h4-5,8-11,13H,6-7,14,30H2,1-3H3,(H,31,32,33)
InChIKeySBSZUWIUAMYYSW-UHFFFAOYSA-N
MW468.54 g/mol
LogP4.94
Rot. Bonds4

About 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile

3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile (PubChem CID 163290868) has the molecular formula C27H25FN6O and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile
PubChem CID163290868
Molecular FormulaC27H25FN6O
Molecular Weight468.54 g/mol
Exact Mass468.21
IUPAC Name3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile
SMILESCOc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc(C#N)ccc4C)cc3n1)CN(C)CC2
InChIInChI=1S/C27H25FN6O/c1-15-4-5-16(12-29)8-19(15)20-11-22-21(26(30)25(20)28)13-31-27(32-22)33-23-9-18-14-34(2)7-6-17(18)10-24(23)35-3/h4-5,8-11,13H,6-7,14,30H2,1-3H3,(H,31,32,33)
InChIKeySBSZUWIUAMYYSW-UHFFFAOYSA-N
XLogP4.94
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile (CID 163290868) is 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cc(C#N)ccc4C)cc3n1)CN(C)CC2.
What is the InChIKey of 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile?
The InChIKey is SBSZUWIUAMYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O/c1-15-4-5-16(12-29)8-19(15)20-11-22-21(26(30)25(20)28)13-31-27(32-22)33-23-9-18-14-34(2)7-6-17(18)10-24(23)35-3/h4-5,8-11,13H,6-7,14,30H2,1-3H3,(H,31,32,33).
What are the key properties of 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile?
3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile has a molecular weight of 468.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-fluoro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-methylbenzonitrile is sourced from PubChem (CID 163290868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).