N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide

C28H27N5O — CID 68946084

IUPACN-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)CC#N)c3)cc12
InChIInChI=1S/C28H27N5O/c1-20(2)32-28-25-16-24(11-12-26(25)30-19-31-28)23-10-6-9-22(15-23)18-33(27(34)13-14-29)17-21-7-4-3-5-8-21/h3-12,15-16,19-20H,13,17-18H2,1-2H3,(H,30,31,32)
InChIKeyZALNXKJYOPLEBI-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.56
Rot. Bonds8

About N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide

N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide (PubChem CID 68946084) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
PubChem CID68946084
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC NameN-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide
SMILESCC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)CC#N)c3)cc12
InChIInChI=1S/C28H27N5O/c1-20(2)32-28-25-16-24(11-12-26(25)30-19-31-28)23-10-6-9-22(15-23)18-33(27(34)13-14-29)17-21-7-4-3-5-8-21/h3-12,15-16,19-20H,13,17-18H2,1-2H3,(H,30,31,32)
InChIKeyZALNXKJYOPLEBI-UHFFFAOYSA-N
XLogP5.56
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide?
The IUPAC name of N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide (CID 68946084) is N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide is CC(C)Nc1ncnc2ccc(-c3cccc(CN(Cc4ccccc4)C(=O)CC#N)c3)cc12.
What is the InChIKey of N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide?
The InChIKey is ZALNXKJYOPLEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-20(2)32-28-25-16-24(11-12-26(25)30-19-31-28)23-10-6-9-22(15-23)18-33(27(34)13-14-29)17-21-7-4-3-5-8-21/h3-12,15-16,19-20H,13,17-18H2,1-2H3,(H,30,31,32).
What are the key properties of N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide?
N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide has a molecular weight of 449.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-cyano-N-[[3-[4-(propan-2-ylamino)quinazolin-6-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 68946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).