N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide

C22H30N6O3S — CID 56668430

IUPACN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26)
InChIKeyQZTBLEFQOCINTB-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.61
Rot. Bonds8

About N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide

N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide (PubChem CID 56668430) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide
PubChem CID56668430
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC NameN-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
InChIInChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26)
InChIKeyQZTBLEFQOCINTB-UHFFFAOYSA-N
XLogP3.61
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide?
The IUPAC name of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide (CID 56668430) is N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide.
What is the SMILES notation for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide?
The canonical SMILES for N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide is CS(=O)(=O)N(CCCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1.
What is the InChIKey of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide?
The InChIKey is QZTBLEFQOCINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-32(30,31)27(13-6-14-29)19-11-9-18(10-12-19)25-22-23-15-17-16-24-28(21(17)26-22)20-7-4-2-3-5-8-20/h9-12,15-16,20,29H,2-8,13-14H2,1H3,(H,23,25,26).
What are the key properties of N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide?
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(3-hydroxypropyl)methanesulfonamide has a molecular weight of 458.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-hydroxypropyl)methanesulfonamide is sourced from PubChem (CID 56668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).