1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one

C29H31N5O3 — CID 10256583

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O3/c1-36-25-17-23-24(19-26(25)37-2)31-29(32-28(23)30)34-15-13-33(14-16-34)27(35)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,22H,13-16,18H2,1-2H3,(H2,30,31,32)
InChIKeyOQDVCLJHYBLHNT-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.10
Rot. Bonds7

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one (PubChem CID 10256583) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
PubChem CID10256583
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O3/c1-36-25-17-23-24(19-26(25)37-2)31-29(32-28(23)30)34-15-13-33(14-16-34)27(35)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,22H,13-16,18H2,1-2H3,(H2,30,31,32)
InChIKeyOQDVCLJHYBLHNT-UHFFFAOYSA-N
XLogP4.10
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one (CID 10256583) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one is COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
The InChIKey is OQDVCLJHYBLHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-36-25-17-23-24(19-26(25)37-2)31-29(32-28(23)30)34-15-13-33(14-16-34)27(35)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,22H,13-16,18H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one has a molecular weight of 497.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3-diphenylpropan-1-one is sourced from PubChem (CID 10256583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).