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

C18H16ClN7O2S — CID 156539599

IUPAC4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCn1nc(-c2cccnc2)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7O2S/c1-26-17-13(15(25-26)11-3-2-8-22-9-11)16(23-18(19)24-17)14(20)10-4-6-12(7-5-10)29(21,27)28/h2-9,14H,20H2,1H3,(H2,21,27,28)
InChIKeyDOXNZPZYLHDIOL-UHFFFAOYSA-N
MW429.89 g/mol
LogP1.77
Rot. Bonds4

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

4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide (PubChem CID 156539599) has the molecular formula C18H16ClN7O2S and a molecular weight of 429.89 g/mol. Its IUPAC name is 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
PubChem CID156539599
Molecular FormulaC18H16ClN7O2S
Molecular Weight429.89 g/mol
Exact Mass429.08
IUPAC Name4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide
SMILESCn1nc(-c2cccnc2)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21
InChIInChI=1S/C18H16ClN7O2S/c1-26-17-13(15(25-26)11-3-2-8-22-9-11)16(23-18(19)24-17)14(20)10-4-6-12(7-5-10)29(21,27)28/h2-9,14H,20H2,1H3,(H2,21,27,28)
InChIKeyDOXNZPZYLHDIOL-UHFFFAOYSA-N
XLogP1.77
TPSA142.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide (CID 156539599) is 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide is Cn1nc(-c2cccnc2)c2c(C(N)c3ccc(S(N)(=O)=O)cc3)nc(Cl)nc21.
What is the InChIKey of 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is DOXNZPZYLHDIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2S/c1-26-17-13(15(25-26)11-3-2-8-22-9-11)16(23-18(19)24-17)14(20)10-4-6-12(7-5-10)29(21,27)28/h2-9,14H,20H2,1H3,(H2,21,27,28).
What are the key properties of 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide?
4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 429.89 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(6-chloro-1-methyl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 156539599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).