N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide

C22H30N6O2S — CID 56678661

IUPACN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26)
InChIKeyDRDUZQHVFDFHIY-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.64
Rot. Bonds6

About N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide

N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 56678661) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID56678661
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26)
InChIKeyDRDUZQHVFDFHIY-UHFFFAOYSA-N
XLogP4.64
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-1-phenylpyrazolo(3,4-d)pyrimidine
CID 4879
4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
N-(3-{[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]methyl}phenyl)ethanesulfonamide
CID 70115992
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 53388319
(1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-o-tolyl-amine
CID 255410
1-phenyl-N-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 611207
1-Methyl-n-(3-methylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 223732
N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308639
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
1-benzyl-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1391495

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide (CID 56678661) is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide is CC(C)N(c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is DRDUZQHVFDFHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16(2)28(31(3,29)30)20-12-10-18(11-13-20)25-22-23-14-17-15-24-27(21(17)26-22)19-8-6-4-5-7-9-19/h10-16,19H,4-9H2,1-3H3,(H,23,25,26).
What are the key properties of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide?
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 442.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 56678661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).