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

C26H26ClN7O2S — CID 144923714

IUPACN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)c4cccc(Cl)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26ClN7O2S/c1-2-22(35)33-12-4-6-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)18-10-8-17(9-11-18)14-31-37(36)21-7-3-5-19(27)13-21/h2-3,5,7-11,13,16,20,31H,1,4,6,12,14-15H2,(H2,28,29,30)
InChIKeyXKLUAUODWHUHRG-UHFFFAOYSA-N
MW536.06 g/mol
LogP3.89
Rot. Bonds7

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

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide (PubChem CID 144923714) has the molecular formula C26H26ClN7O2S and a molecular weight of 536.06 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]-3-chlorobenzenesulfinamide.

Molecular Properties

Compound NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide
PubChem CID144923714
Molecular FormulaC26H26ClN7O2S
Molecular Weight536.06 g/mol
Exact Mass535.16
IUPAC NameN-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide
SMILESC=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)c4cccc(Cl)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26ClN7O2S/c1-2-22(35)33-12-4-6-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)18-10-8-17(9-11-18)14-31-37(36)21-7-3-5-19(27)13-21/h2-3,5,7-11,13,16,20,31H,1,4,6,12,14-15H2,(H2,28,29,30)
InChIKeyXKLUAUODWHUHRG-UHFFFAOYSA-N
XLogP3.89
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.06
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]methanesulfonamide
CID 118401320
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
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-chloro-5-(trifluoromethyl)benzamide
CID 118579210
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 118579211
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-difluorobenzamide
CID 118579073
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chloro-2-methoxybenzamide
CID 118579170
N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579114
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
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
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

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]-3-chlorobenzenesulfinamide?
The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide (CID 144923714) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide.
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]-3-chlorobenzenesulfinamide?
The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNS(=O)c4cccc(Cl)c4)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]-3-chlorobenzenesulfinamide?
The InChIKey is XKLUAUODWHUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2S/c1-2-22(35)33-12-4-6-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)18-10-8-17(9-11-18)14-31-37(36)21-7-3-5-19(27)13-21/h2-3,5,7-11,13,16,20,31H,1,4,6,12,14-15H2,(H2,28,29,30).
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]-3-chlorobenzenesulfinamide?
N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-3-chlorobenzenesulfinamide has a molecular weight of 536.06 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-chlorobenzenesulfinamide is sourced from PubChem (CID 144923714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).