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

C24H26N6O3S — CID 135238636

IUPAC8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(N4CCCCC4)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-33-22-13-19(34(2,31)32)9-10-20(22)21-8-6-7-17-14-25-24(28-23(17)21)27-18-15-26-30(16-18)29-11-4-3-5-12-29/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,25,27,28)
InChIKeyWKIWDRWIGCJCIX-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.77
Rot. Bonds6

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

8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine (PubChem CID 135238636) 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-1-ylpyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine
PubChem CID135238636
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(N4CCCCC4)c3)nc12
InChIInChI=1S/C24H26N6O3S/c1-33-22-13-19(34(2,31)32)9-10-20(22)21-8-6-7-17-14-25-24(28-23(17)21)27-18-15-26-30(16-18)29-11-4-3-5-12-29/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,25,27,28)
InChIKeyWKIWDRWIGCJCIX-UHFFFAOYSA-N
XLogP3.77
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
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-1-ylpyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine (CID 135238636) is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(N4CCCCC4)c3)nc12.
What is the InChIKey of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine?
The InChIKey is WKIWDRWIGCJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-33-22-13-19(34(2,31)32)9-10-20(22)21-8-6-7-17-14-25-24(28-23(17)21)27-18-15-26-30(16-18)29-11-4-3-5-12-29/h6-10,13-16H,3-5,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine?
8-(2-methoxy-4-methylsulfonylphenyl)-N-(1-piperidin-1-ylpyrazol-4-yl)quinazolin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 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-1-ylpyrazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 135238636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).