N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide

C21H25N7O3S — CID 118401320

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(C)(=O)=O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H25N7O3S/c1-3-17(29)27-10-4-5-16(12-27)28-21-18(20(22)23-13-24-21)19(26-28)15-8-6-14(7-9-15)11-25-32(2,30)31/h3,6-9,13,16,25H,1,4-5,10-12H2,2H3,(H2,22,23,24)
InChIKeyOKHJSOLRZUJGGU-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.47
Rot. Bonds6

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 118401320) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
PubChem CID118401320
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(C)(=O)=O)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H25N7O3S/c1-3-17(29)27-10-4-5-16(12-27)28-21-18(20(22)23-13-24-21)19(26-28)15-8-6-14(7-9-15)11-25-32(2,30)31/h3,6-9,13,16,25H,1,4-5,10-12H2,2H3,(H2,22,23,24)
InChIKeyOKHJSOLRZUJGGU-UHFFFAOYSA-N
XLogP1.47
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401342
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 118401502
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,2,2-trifluoroethanesulfonamide
CID 118401503
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]pyridine-2-sulfonamide
CID 118401393
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
CID 118401506
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 118401438
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxy-4-methylbenzenesulfonamide
CID 118401420
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine
CID 144923710
1-[3-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203482
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-dimethoxybenzamide
CID 118579053
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-dimethylbenzamide
CID 129118285
1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290684

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide (CID 118401320) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(C)(=O)=O)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is OKHJSOLRZUJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-3-17(29)27-10-4-5-16(12-27)28-21-18(20(22)23-13-24-21)19(26-28)15-8-6-14(7-9-15)11-25-32(2,30)31/h3,6-9,13,16,25H,1,4-5,10-12H2,2H3,(H2,22,23,24).
What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 455.54 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 118401320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).