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

C30H36N8O4S — CID 144923710

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine
SMILESC/C=N/C.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4S.C3H7N/c1-3-23(35)33-14-4-5-20(16-33)34-27-24(26(28)29-17-30-27)25(32-34)19-8-6-18(7-9-19)15-31-39(36,37)22-12-10-21(38-2)11-13-22;1-3-4-2/h3,6-13,17,20,31H,1,4-5,14-16H2,2H3,(H2,28,29,30);3H,1-2H3/b;4-3+
InChIKeyIJRQCVWLHNHVKN-SCBDLNNBSA-N
MW604.74 g/mol
LogP3.62
Rot. Bonds8

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

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine (PubChem CID 144923710) has the molecular formula C30H36N8O4S and a molecular weight of 604.74 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]-4-methoxybenzenesulfonamide;N-methylethanimine.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine
PubChem CID144923710
Molecular FormulaC30H36N8O4S
Molecular Weight604.74 g/mol
Exact Mass604.26
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine
SMILESC/C=N/C.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)(=O)c4ccc(OC)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H29N7O4S.C3H7N/c1-3-23(35)33-14-4-5-20(16-33)34-27-24(26(28)29-17-30-27)25(32-34)19-8-6-18(7-9-19)15-31-39(36,37)22-12-10-21(38-2)11-13-22;1-3-4-2/h3,6-13,17,20,31H,1,4-5,14-16H2,2H3,(H2,28,29,30);3H,1-2H3/b;4-3+
InChIKeyIJRQCVWLHNHVKN-SCBDLNNBSA-N
XLogP3.62
TPSA157.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.74
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]methanesulfonamide
CID 118401320
1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine
CID 144748206
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-[(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-(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]-3,5-dimethoxybenzamide
CID 118579053
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-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664
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
1-[(3R)-3-[4-amino-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 71450151

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]-4-methoxybenzenesulfonamide;N-methylethanimine?
The IUPAC name of 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) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine.
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]-4-methoxybenzenesulfonamide;N-methylethanimine?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine is C/C=N/C.C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)(=O)c4ccc(OC)cc4)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]-4-methoxybenzenesulfonamide;N-methylethanimine?
The InChIKey is IJRQCVWLHNHVKN-SCBDLNNBSA-N. The full InChI is InChI=1S/C27H29N7O4S.C3H7N/c1-3-23(35)33-14-4-5-20(16-33)34-27-24(26(28)29-17-30-27)25(32-34)19-8-6-18(7-9-19)15-31-39(36,37)22-12-10-21(38-2)11-13-22;1-3-4-2/h3,6-13,17,20,31H,1,4-5,14-16H2,2H3,(H2,28,29,30);3H,1-2H3/b;4-3+.
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]-4-methoxybenzenesulfonamide;N-methylethanimine?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide;N-methylethanimine has a molecular weight of 604.74 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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]-4-methoxybenzenesulfonamide;N-methylethanimine is sourced from PubChem (CID 144923710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).