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

C24H34N8O2S — CID 56671940

IUPACN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29)
InChIKeySZYCBCZXRQISJY-UHFFFAOYSA-N
MW498.66 g/mol
LogP3.72
Rot. Bonds8

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

N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide (PubChem CID 56671940) has the molecular formula C24H34N8O2S and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
PubChem CID56671940
Molecular FormulaC24H34N8O2S
Molecular Weight498.66 g/mol
Exact Mass498.25
IUPAC NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29)
InChIKeySZYCBCZXRQISJY-UHFFFAOYSA-N
XLogP3.72
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
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
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
US10399985, Example 26
CID 118288254
(6R)-6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720614
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22390479
[1-(3-Fluoro-benzyl)-1H-indazol-5-yl]-{5-[4-(2-methanesulfonyl-ethylamino)-piperidin-1-ylmethyl]-pyrrolo[2,1-f][1,2,4]triazin-4-yl}-amine
CID 22390541

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide (CID 56671940) is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1.
What is the InChIKey of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
The InChIKey is SZYCBCZXRQISJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O2S/c1-35(33,34)31(15-14-30-12-6-7-13-30)22-11-10-20(18-25-22)28-24-26-16-19-17-27-32(23(19)29-24)21-8-4-2-3-5-9-21/h10-11,16-18,21H,2-9,12-15H2,1H3,(H,26,28,29).
What are the key properties of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide?
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)methanesulfonamide has a molecular weight of 498.66 g/mol, XLogP of 3.72, 8 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-(2-pyrrolidin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 56671940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).