N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C27H30N6O3S — CID 170394103

IUPACN-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccccc2C2CCNCC2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C27H30N6O3S/c1-18-7-6-8-19(2)26(18)23-15-25(31-27(30-23)32-37(34,35)21-16-29-33(3)17-21)36-24-10-5-4-9-22(24)20-11-13-28-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyMLJIDSMZDAMVFZ-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.55
Rot. Bonds7

About N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170394103) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID170394103
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccccc2C2CCNCC2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C27H30N6O3S/c1-18-7-6-8-19(2)26(18)23-15-25(31-27(30-23)32-37(34,35)21-16-29-33(3)17-21)36-24-10-5-4-9-22(24)20-11-13-28-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3,(H,30,31,32)
InChIKeyMLJIDSMZDAMVFZ-UHFFFAOYSA-N
XLogP4.55
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170394103) is N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2ccccc2C2CCNCC2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MLJIDSMZDAMVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-18-7-6-8-19(2)26(18)23-15-25(31-27(30-23)32-37(34,35)21-16-29-33(3)17-21)36-24-10-5-4-9-22(24)20-11-13-28-14-12-20/h4-10,15-17,20,28H,11-14H2,1-3H3,(H,30,31,32).
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 518.64 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-(2-piperidin-4-ylphenoxy)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170394103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).