N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide

C24H28N8O2S — CID 56681977

IUPACN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30)
InChIKeySLTWTVOINKYHIE-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.22
Rot. Bonds7

About N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide

N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide (PubChem CID 56681977) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide
PubChem CID56681977
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30)
InChIKeySLTWTVOINKYHIE-UHFFFAOYSA-N
XLogP4.22
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308640
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
N-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
CID 53388319
N-[(3S)-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69809726
N-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811602
N-[(3S,5S)-5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69811936
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyridin-2-amine
CID 69812740
US10407446, Example 13
CID 135151301
Imidazo[1,2-b]pyridazine deriv. 2d
CID 6539040
N-(2-Aminoethyl)-N-{5-[(1-Cycloheptyl-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)amino]pyridin-2-Yl}methanesulfonamide
CID 53308639

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide?
The IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide (CID 56681977) is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide?
The canonical SMILES for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide is CS(=O)(=O)N(Cc1ccncc1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1.
What is the InChIKey of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide?
The InChIKey is SLTWTVOINKYHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-35(33,34)31(17-18-10-12-25-13-11-18)22-9-8-20(16-26-22)29-24-27-14-19-15-28-32(23(19)30-24)21-6-4-2-3-5-7-21/h8-16,21H,2-7,17H2,1H3,(H,27,29,30).
What are the key properties of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide?
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(pyridin-4-ylmethyl)methanesulfonamide is sourced from PubChem (CID 56681977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).