9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C26H20ClFN4O — CID 58940686

IUPAC9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCOc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)c1
InChIInChI=1S/C26H20ClFN4O/c1-15-9-18(12-19(10-15)33-2)31-26-30-14-16-13-29-25(21-5-3-4-6-23(21)28)22-11-17(27)7-8-20(22)24(16)32-26/h3-12,14H,13H2,1-2H3,(H,30,31,32)
InChIKeyWUJFILXVLAJRMR-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.35
Rot. Bonds4

About 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 58940686) has the molecular formula C26H20ClFN4O and a molecular weight of 458.92 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID58940686
Molecular FormulaC26H20ClFN4O
Molecular Weight458.92 g/mol
Exact Mass458.13
IUPAC Name9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESCOc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)c1
InChIInChI=1S/C26H20ClFN4O/c1-15-9-18(12-19(10-15)33-2)31-26-30-14-16-13-29-25(21-5-3-4-6-23(21)28)22-11-17(27)7-8-20(22)24(16)32-26/h3-12,14H,13H2,1-2H3,(H,30,31,32)
InChIKeyWUJFILXVLAJRMR-UHFFFAOYSA-N
XLogP6.35
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 58940686) is 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is COc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2ccccc2F)=NC3)c1.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is WUJFILXVLAJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c1-15-9-18(12-19(10-15)33-2)31-26-30-14-16-13-29-25(21-5-3-4-6-23(21)28)22-11-17(27)7-8-20(22)24(16)32-26/h3-12,14H,13H2,1-2H3,(H,30,31,32).
What are the key properties of 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 458.92 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 58940686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).