N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine

C31H26N4 — CID 121388227

IUPACN-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine
SMILESCn1cc2cccc(-c3nc(NCC(c4ccccc4)c4ccccc4)c4ccccc4n3)c2c1
InChIInChI=1S/C31H26N4/c1-35-20-24-15-10-17-25(28(24)21-35)31-33-29-18-9-8-16-26(29)30(34-31)32-19-27(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,27H,19H2,1H3,(H,32,33,34)
InChIKeyQDPAOANDWDZPOF-UHFFFAOYSA-N
MW454.58 g/mol
LogP7.03
Rot. Bonds6

About N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine

N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine (PubChem CID 121388227) has the molecular formula C31H26N4 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine
PubChem CID121388227
Molecular FormulaC31H26N4
Molecular Weight454.58 g/mol
Exact Mass454.22
IUPAC NameN-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine
SMILESCn1cc2cccc(-c3nc(NCC(c4ccccc4)c4ccccc4)c4ccccc4n3)c2c1
InChIInChI=1S/C31H26N4/c1-35-20-24-15-10-17-25(28(24)21-35)31-33-29-18-9-8-16-26(29)30(34-31)32-19-27(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,27H,19H2,1H3,(H,32,33,34)
InChIKeyQDPAOANDWDZPOF-UHFFFAOYSA-N
XLogP7.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine?
The IUPAC name of N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine (CID 121388227) is N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine is Cn1cc2cccc(-c3nc(NCC(c4ccccc4)c4ccccc4)c4ccccc4n3)c2c1.
What is the InChIKey of N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine?
The InChIKey is QDPAOANDWDZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4/c1-35-20-24-15-10-17-25(28(24)21-35)31-33-29-18-9-8-16-26(29)30(34-31)32-19-27(22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-18,20-21,27H,19H2,1H3,(H,32,33,34).
What are the key properties of N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine?
N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine has a molecular weight of 454.58 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diphenylethyl)-2-(2-methylisoindol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 121388227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).