[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine

C25H31N5O3 — CID 76902422

IUPAC[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine
SMILESCOc1cc2nc(C3CC3)nc(N3CCN(c4cc(CN)ccc4OC)CC3)c2cc1OC
InChIInChI=1S/C25H31N5O3/c1-31-21-7-4-16(15-26)12-20(21)29-8-10-30(11-9-29)25-18-13-22(32-2)23(33-3)14-19(18)27-24(28-25)17-5-6-17/h4,7,12-14,17H,5-6,8-11,15,26H2,1-3H3
InChIKeyLYLUVTUDSSPINH-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.32
Rot. Bonds7

About [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine

[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine (PubChem CID 76902422) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine
PubChem CID76902422
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine
SMILESCOc1cc2nc(C3CC3)nc(N3CCN(c4cc(CN)ccc4OC)CC3)c2cc1OC
InChIInChI=1S/C25H31N5O3/c1-31-21-7-4-16(15-26)12-20(21)29-8-10-30(11-9-29)25-18-13-22(32-2)23(33-3)14-19(18)27-24(28-25)17-5-6-17/h4,7,12-14,17H,5-6,8-11,15,26H2,1-3H3
InChIKeyLYLUVTUDSSPINH-UHFFFAOYSA-N
XLogP3.32
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine 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 [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine?
The IUPAC name of [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine (CID 76902422) is [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine is COc1cc2nc(C3CC3)nc(N3CCN(c4cc(CN)ccc4OC)CC3)c2cc1OC.
What is the InChIKey of [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine?
The InChIKey is LYLUVTUDSSPINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-31-21-7-4-16(15-26)12-20(21)29-8-10-30(11-9-29)25-18-13-22(32-2)23(33-3)14-19(18)27-24(28-25)17-5-6-17/h4,7,12-14,17H,5-6,8-11,15,26H2,1-3H3.
What are the key properties of [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine?
[3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine has a molecular weight of 449.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-4-methoxyphenyl]methanamine is sourced from PubChem (CID 76902422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).