4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

C18H16ClN7O2S — CID 156539601

IUPAC4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1nc(-c2cccnc2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7O2S/c1-26-17-14(15(25-26)12-3-2-8-21-10-12)16(23-18(19)24-17)22-9-11-4-6-13(7-5-11)29(20,27)28/h2-8,10H,9H2,1H3,(H2,20,27,28)(H,22,23,24)
InChIKeyWUAYNWODCBPYLK-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.34
Rot. Bonds5

About 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 156539601) has the molecular formula C18H16ClN7O2S and a molecular weight of 429.89 g/mol. Its IUPAC name is 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID156539601
Molecular FormulaC18H16ClN7O2S
Molecular Weight429.89 g/mol
Exact Mass429.08
IUPAC Name4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCn1nc(-c2cccnc2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7O2S/c1-26-17-14(15(25-26)12-3-2-8-21-10-12)16(23-18(19)24-17)22-9-11-4-6-13(7-5-11)29(20,27)28/h2-8,10H,9H2,1H3,(H2,20,27,28)(H,22,23,24)
InChIKeyWUAYNWODCBPYLK-UHFFFAOYSA-N
XLogP2.34
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[6-chloro-3-(3-chlorophenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539557
4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
CID 156539599
[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060886
N-benzyl-6-chloro-1-methyl-3-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166060920
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
4-[[(2-pyridin-3-ylquinazolin-4-yl)amino]methyl]benzenesulfonamide;dihydrochloride
CID 19392360
4-[[(3,6-dichloro-1,2,4-triazin-5-yl)amino]methyl]benzenesulfonamide
CID 106192567
4-[[[6-chloro-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156555288
4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539162
4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486
4-[[(4-methyl-3-oxopyrazin-2-yl)amino]methyl]benzenesulfonamide
CID 62939908
[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060851

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 156539601) is 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is Cn1nc(-c2cccnc2)c2c(NCc3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21.
What is the InChIKey of 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is WUAYNWODCBPYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2S/c1-26-17-14(15(25-26)12-3-2-8-21-10-12)16(23-18(19)24-17)22-9-11-4-6-13(7-5-11)29(20,27)28/h2-8,10H,9H2,1H3,(H2,20,27,28)(H,22,23,24).
What are the key properties of 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 429.89 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156539601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).