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

C20H27N7O3S — CID 56675318

IUPACN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25)
InChIKeySRJYCUWWNQFSQR-UHFFFAOYSA-N
MW445.55 g/mol
LogP2.62
Rot. Bonds7

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

N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide (PubChem CID 56675318) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide
PubChem CID56675318
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC NameN-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1
InChIInChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25)
InChIKeySRJYCUWWNQFSQR-UHFFFAOYSA-N
XLogP2.62
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide (CID 56675318) is N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide is CS(=O)(=O)N(CCO)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-hydroxyethyl)methanesulfonamide?
The InChIKey is SRJYCUWWNQFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-31(29,30)26(10-11-28)18-9-8-16(14-21-18)24-20-22-12-15-13-23-27(19(15)25-20)17-6-4-2-3-5-7-17/h8-9,12-14,17,28H,2-7,10-11H2,1H3,(H,22,24,25).
What are the key properties of N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide?
N-[5-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-2-pyridinyl]-N-(2-hydroxyethyl)methanesulfonamide has a molecular weight of 445.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 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-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 56675318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).