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

C25H27N5O3S — CID 135252351

IUPACN-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCCCC4)c3)nc12
InChIInChI=1S/C25H27N5O3S/c1-33-23-13-20(34(2,31)32)11-12-21(23)22-10-6-7-17-14-26-25(29-24(17)22)28-18-15-27-30(16-18)19-8-4-3-5-9-19/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,26,28,29)
InChIKeyJVDUNYISJRQSLE-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.15
Rot. Bonds6

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

N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine (PubChem CID 135252351) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine
PubChem CID135252351
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCCCC4)c3)nc12
InChIInChI=1S/C25H27N5O3S/c1-33-23-13-20(34(2,31)32)11-12-21(23)22-10-6-7-17-14-26-25(29-24(17)22)28-18-15-27-30(16-18)19-8-4-3-5-9-19/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,26,28,29)
InChIKeyJVDUNYISJRQSLE-UHFFFAOYSA-N
XLogP5.15
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine?
The IUPAC name of N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine (CID 135252351) is N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine.
What is the SMILES notation for N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine?
The canonical SMILES for N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3cnn(C4CCCCC4)c3)nc12.
What is the InChIKey of N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine?
The InChIKey is JVDUNYISJRQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-33-23-13-20(34(2,31)32)11-12-21(23)22-10-6-7-17-14-26-25(29-24(17)22)28-18-15-27-30(16-18)19-8-4-3-5-9-19/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,26,28,29).
What are the key properties of N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine?
N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine has a molecular weight of 477.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpyrazol-4-yl)-8-(2-methoxy-4-methylsulfonylphenyl)quinazolin-2-amine is sourced from PubChem (CID 135252351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).