2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine

C27H37N7O2 — CID 22243855

IUPAC2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
SMILESCOc1cc2c(N/C(=N\CCN)Nc3c(C)cccc3C)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H37N7O2/c1-18-6-5-7-19(2)25(18)32-27(29-11-10-28)33-26-21-14-23(35-4)24(15-22(21)30-17-31-26)36-16-20-8-12-34(3)13-9-20/h5-7,14-15,17,20H,8-13,16,28H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyQGMKYFPSXWFMLO-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.81
Rot. Bonds8

About 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine

2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine (PubChem CID 22243855) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine.

Molecular Properties

Compound Name2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
PubChem CID22243855
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine
SMILESCOc1cc2c(N/C(=N\CCN)Nc3c(C)cccc3C)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C27H37N7O2/c1-18-6-5-7-19(2)25(18)32-27(29-11-10-28)33-26-21-14-23(35-4)24(15-22(21)30-17-31-26)36-16-20-8-12-34(3)13-9-20/h5-7,14-15,17,20H,8-13,16,28H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyQGMKYFPSXWFMLO-UHFFFAOYSA-N
XLogP3.81
TPSA109.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dimethoxyquinazolin-4-yl)-2-[3-(dimethylamino)propyl]-3-(2,6-dimethylphenyl)guanidine
CID 22243920
3-[[(2,6-dimethylanilino)-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]methylidene]amino]propanimidamide
CID 154057718
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]-2-prop-2-ynylguanidine
CID 10185671
1-(2-chloro-6-methylphenyl)-3-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-2-[3-(methylamino)propyl]guanidine
CID 22243905
6-methoxy-4-(3-methylphenoxy)-7-[(1-methylpiperidin-4-yl)methoxy]quinazoline
CID 143865456
3-[4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenoxy]benzamide
CID 166515151
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 5330175
1-(2,6-dimethylphenyl)-3-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]thiourea
CID 22243890
N-cyclopenta[b]pyran-5-yl-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 68738104
N-bromo-N-(2,6-difluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 21081997
N-[5-(3,4-dichlorophenyl)-1H-pyrazol-3-yl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 54337725
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)quinazolin-4-amine
CID 175487045

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine?
The IUPAC name of 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine (CID 22243855) is 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine.
What is the SMILES notation for 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine?
The canonical SMILES for 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine is COc1cc2c(N/C(=N\CCN)Nc3c(C)cccc3C)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine?
The InChIKey is QGMKYFPSXWFMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-18-6-5-7-19(2)25(18)32-27(29-11-10-28)33-26-21-14-23(35-4)24(15-22(21)30-17-31-26)36-16-20-8-12-34(3)13-9-20/h5-7,14-15,17,20H,8-13,16,28H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine?
2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine has a molecular weight of 491.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1-(2,6-dimethylphenyl)-3-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]guanidine is sourced from PubChem (CID 22243855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).