4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline

C24H26N6O2S — CID 22031492

IUPAC4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESCC(C)S(=O)(=O)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C24H26N6O2S/c1-17(2)33(31,32)21-5-3-4-20(13-21)29-8-10-30(11-9-29)24-22-12-18(19-14-27-28-15-19)6-7-23(22)25-16-26-24/h3-7,12-17H,8-11H2,1-2H3,(H,27,28)
InChIKeyBECUSCBDZPVYTK-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.53
Rot. Bonds5

About 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline

4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline (PubChem CID 22031492) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
PubChem CID22031492
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
SMILESCC(C)S(=O)(=O)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1
InChIInChI=1S/C24H26N6O2S/c1-17(2)33(31,32)21-5-3-4-20(13-21)29-8-10-30(11-9-29)24-22-12-18(19-14-27-28-15-19)6-7-23(22)25-16-26-24/h3-7,12-17H,8-11H2,1-2H3,(H,27,28)
InChIKeyBECUSCBDZPVYTK-UHFFFAOYSA-N
XLogP3.53
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-phenylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 22031719
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline
CID 22031982
3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]benzamide
CID 173113564
4-[4-(3-fluorophenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;methane
CID 159342726
N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22031106
6-(1H-pyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazoline
CID 22032423
methane;4-(4-methylpiperazin-1-yl)-6-(1H-pyrazol-4-yl)quinazoline
CID 161469747
N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]benzamide
CID 22032058
4-[4-(2-methylsulfonylphenyl)-1,4-diazepan-1-yl]-6-(1H-pyrazol-4-yl)quinazoline;hydrochloride
CID 22032454
tris(2,2,2-trifluoroacetic acid);N,2,2-trimethyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]propanamide
CID 22031934
N-(2,2-dimethylpropyl)-2,2,2-trifluoro-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]acetamide
CID 87584608
6-(1H-pyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)quinazoline;tris(2,2,2-trifluoroacetic acid)
CID 22031467

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The IUPAC name of 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline (CID 22031492) is 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline.
What is the SMILES notation for 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The canonical SMILES for 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline is CC(C)S(=O)(=O)c1cccc(N2CCN(c3ncnc4ccc(-c5cn[nH]c5)cc34)CC2)c1.
What is the InChIKey of 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
The InChIKey is BECUSCBDZPVYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-17(2)33(31,32)21-5-3-4-20(13-21)29-8-10-30(11-9-29)24-22-12-18(19-14-27-28-15-19)6-7-23(22)25-16-26-24/h3-7,12-17H,8-11H2,1-2H3,(H,27,28).
What are the key properties of 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline?
4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline has a molecular weight of 462.58 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-propan-2-ylsulfonylphenyl)piperazin-1-yl]-6-(1H-pyrazol-4-yl)quinazoline is sourced from PubChem (CID 22031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).