1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine

C22H30N6O — CID 45202558

IUPAC1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCCn4cccn4)CC3)nc(C)c2c1
InChIInChI=1S/C22H30N6O/c1-3-29-19-7-8-21-20(16-19)17(2)25-22(26-21)27-12-4-6-18(9-14-27)23-11-15-28-13-5-10-24-28/h5,7-8,10,13,16,18,23H,3-4,6,9,11-12,14-15H2,1-2H3
InChIKeyKPVITDCXUVRBGT-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.18
Rot. Bonds7

About 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine (PubChem CID 45202558) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine
PubChem CID45202558
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine
SMILESCCOc1ccc2nc(N3CCCC(NCCn4cccn4)CC3)nc(C)c2c1
InChIInChI=1S/C22H30N6O/c1-3-29-19-7-8-21-20(16-19)17(2)25-22(26-21)27-12-4-6-18(9-14-27)23-11-15-28-13-5-10-24-28/h5,7-8,10,13,16,18,23H,3-4,6,9,11-12,14-15H2,1-2H3
InChIKeyKPVITDCXUVRBGT-UHFFFAOYSA-N
XLogP3.18
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(3-pyridin-3-ylpropyl)azepan-4-amine
CID 45196940
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(oxan-4-ylmethyl)azepan-4-amine
CID 45168543
4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
CID 118758928
6-ethoxy-4-methyl-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]quinazoline
CID 42278062
6-ethoxy-2-[4-[4-(2-methoxyethoxy)piperidin-1-yl]azepan-1-yl]-4-methylquinazoline
CID 45168993
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
CID 45237768
(4R)-1-(6-fluoro-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)azepan-4-amine
CID 125165033
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
CID 126464042
1-(6-methoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 126465178
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-amine
CID 126466431
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 45177308

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine?
The IUPAC name of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine (CID 45202558) is 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine.
What is the SMILES notation for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine?
The canonical SMILES for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine is CCOc1ccc2nc(N3CCCC(NCCn4cccn4)CC3)nc(C)c2c1.
What is the InChIKey of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine?
The InChIKey is KPVITDCXUVRBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-3-29-19-7-8-21-20(16-19)17(2)25-22(26-21)27-12-4-6-18(9-14-27)23-11-15-28-13-5-10-24-28/h5,7-8,10,13,16,18,23H,3-4,6,9,11-12,14-15H2,1-2H3.
What are the key properties of 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine?
1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine has a molecular weight of 394.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(2-pyrazol-1-ylethyl)azepan-4-amine is sourced from PubChem (CID 45202558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).