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

C20H28N8O2S — CID 53308639

IUPACN-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
InChIKeySZKRTTIHILIRKD-UHFFFAOYSA-N
MW444.57 g/mol
LogP2.58
Rot. Bonds7

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

N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide (PubChem CID 53308639) has the molecular formula C20H28N8O2S and a molecular weight of 444.57 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide
PubChem CID53308639
Molecular FormulaC20H28N8O2S
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC NameN-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26)
InChIKeySZKRTTIHILIRKD-UHFFFAOYSA-N
XLogP2.58
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide (CID 53308639) is N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide is CS(=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1.
What is the InChIKey of N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide?
The InChIKey is SZKRTTIHILIRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26).
What are the key properties of N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide?
N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide has a molecular weight of 444.57 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 53308639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).