4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride

C23H25ClN6O2S — CID 22032454

IUPAC4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride
SMILESCS(=O)(=O)c1ccccc1N1CCCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.Cl
InChIInChI=1S/C23H24N6O2S.ClH/c1-32(30,31)22-6-3-2-5-21(22)28-9-4-10-29(12-11-28)23-19-13-17(18-14-26-27-15-18)7-8-20(19)24-16-25-23;/h2-3,5-8,13-16H,4,9-12H2,1H3,(H,26,27);1H
InChIKeyMWUKYNDAPGEZIA-UHFFFAOYSA-N
MW485.01 g/mol
LogP3.56
Rot. Bonds4

About 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride

4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride (PubChem CID 22032454) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride
PubChem CID22032454
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride
SMILESCS(=O)(=O)c1ccccc1N1CCCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.Cl
InChIInChI=1S/C23H24N6O2S.ClH/c1-32(30,31)22-6-3-2-5-21(22)28-9-4-10-29(12-11-28)23-19-13-17(18-14-26-27-15-18)7-8-20(19)24-16-25-23;/h2-3,5-8,13-16H,4,9-12H2,1H3,(H,26,27);1H
InChIKeyMWUKYNDAPGEZIA-UHFFFAOYSA-N
XLogP3.56
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride?
The IUPAC name of 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride (CID 22032454) is 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride.
What is the SMILES notation for 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride?
The canonical SMILES for 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride is CS(=O)(=O)c1ccccc1N1CCCN(c2ncnc3ccc(-c4cn[nH]c4)cc23)CC1.Cl.
What is the InChIKey of 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride?
The InChIKey is MWUKYNDAPGEZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S.ClH/c1-32(30,31)22-6-3-2-5-21(22)28-9-4-10-29(12-11-28)23-19-13-17(18-14-26-27-15-18)7-8-20(19)24-16-25-23;/h2-3,5-8,13-16H,4,9-12H2,1H3,(H,26,27);1H.
What are the key properties of 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride?
4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride has a molecular weight of 485.01 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride is sourced from PubChem (CID 22032454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).