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

C29H34N6O3 — CID 90899359

IUPAC2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CN)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H34N6O3/c1-28(24-10-7-13-32-24,27-33-21-17-23(38-3)22(37-2)16-20(21)26(31)34-27)29(19-8-5-4-6-9-19)11-14-35(15-12-29)25(36)18-30/h4-10,13,16-17,32H,11-12,14-15,18,30H2,1-3H3,(H2,31,33,34)
InChIKeyUAMJRKKPXLBGSR-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.38
Rot. Bonds7

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

2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone (PubChem CID 90899359) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone
PubChem CID90899359
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone
SMILESCOc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CN)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H34N6O3/c1-28(24-10-7-13-32-24,27-33-21-17-23(38-3)22(37-2)16-20(21)26(31)34-27)29(19-8-5-4-6-9-19)11-14-35(15-12-29)25(36)18-30/h4-10,13,16-17,32H,11-12,14-15,18,30H2,1-3H3,(H2,31,33,34)
InChIKeyUAMJRKKPXLBGSR-UHFFFAOYSA-N
XLogP3.38
TPSA132.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone (CID 90899359) is 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone is COc1cc2nc(C(C)(c3ccc[nH]3)C3(c4ccccc4)CCN(C(=O)CN)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone?
The InChIKey is UAMJRKKPXLBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-28(24-10-7-13-32-24,27-33-21-17-23(38-3)22(37-2)16-20(21)26(31)34-27)29(19-8-5-4-6-9-19)11-14-35(15-12-29)25(36)18-30/h4-10,13,16-17,32H,11-12,14-15,18,30H2,1-3H3,(H2,31,33,34).
What are the key properties of 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone?
2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone has a molecular weight of 514.63 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1-(1H-pyrrol-2-yl)ethyl]-4-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 90899359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).