3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one

C32H40N6O3 — CID 91522551

IUPAC3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CC(C)(C)N)CC3)nc(N)c2cc1OC
InChIInChI=1S/C32H40N6O3/c1-30(2,34)20-27(39)38-16-13-32(14-17-38,21-10-7-6-8-11-21)31(3,26-12-9-15-35-26)29-36-23-19-25(41-5)24(40-4)18-22(23)28(33)37-29/h6-12,15,18-19,35H,13-14,16-17,20,34H2,1-5H3,(H2,33,36,37)
InChIKeyZWYFYBPJVHBIJJ-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.55
Rot. Bonds8

About 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one

3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 91522551) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one
PubChem CID91522551
Molecular FormulaC32H40N6O3
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CC(C)(C)N)CC3)nc(N)c2cc1OC
InChIInChI=1S/C32H40N6O3/c1-30(2,34)20-27(39)38-16-13-32(14-17-38,21-10-7-6-8-11-21)31(3,26-12-9-15-35-26)29-36-23-19-25(41-5)24(40-4)18-22(23)28(33)37-29/h6-12,15,18-19,35H,13-14,16-17,20,34H2,1-5H3,(H2,33,36,37)
InChIKeyZWYFYBPJVHBIJJ-UHFFFAOYSA-N
XLogP4.55
TPSA132.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one (CID 91522551) is 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one is COc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CC(C)(C)N)CC3)nc(N)c2cc1OC.
What is the InChIKey of 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is ZWYFYBPJVHBIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-30(2,34)20-27(39)38-16-13-32(14-17-38,21-10-7-6-8-11-21)31(3,26-12-9-15-35-26)29-36-23-19-25(41-5)24(40-4)18-22(23)28(33)37-29/h6-12,15,18-19,35H,13-14,16-17,20,34H2,1-5H3,(H2,33,36,37).
What are the key properties of 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one?
3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 556.71 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 91522551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).