8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine

C24H26N6O3S — CID 126495576

IUPAC8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-33-22-12-19(34(2,31)32)6-7-20(22)21-5-3-4-16-13-26-24(29-23(16)21)28-17-14-27-30(15-17)18-8-10-25-11-9-18/h3-7,12-15,18,25H,8-11H2,1-2H3,(H,26,28,29)
InChIKeyYOIYHIOTSSOKPO-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.57
Rot. Bonds6

About 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine

8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine (PubChem CID 126495576) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
PubChem CID126495576
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-33-22-12-19(34(2,31)32)6-7-20(22)21-5-3-4-16-13-26-24(29-23(16)21)28-17-14-27-30(15-17)18-8-10-25-11-9-18/h3-7,12-15,18,25H,8-11H2,1-2H3,(H,26,28,29)
InChIKeyYOIYHIOTSSOKPO-UHFFFAOYSA-N
XLogP3.57
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine (CID 126495576) is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.
What is the InChIKey of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
The InChIKey is YOIYHIOTSSOKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-33-22-12-19(34(2,31)32)6-7-20(22)21-5-3-4-16-13-26-24(29-23(16)21)28-17-14-27-30(15-17)18-8-10-25-11-9-18/h3-7,12-15,18,25H,8-11H2,1-2H3,(H,26,28,29).
What are the key properties of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine?
8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 126495576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).