3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C17H20Cl2N8O2S — CID 165008450

IUPAC3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C17H20Cl2N8O2S/c1-25-16-12(14(18)23-25)8-20-17(22-16)21-13-9-27(24-15(13)19)10-4-6-26(7-5-10)30(28,29)11-2-3-11/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyXBCZHEZSPRXHGR-UHFFFAOYSA-N
MW471.37 g/mol
LogP2.74
Rot. Bonds5

About 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 165008450) has the molecular formula C17H20Cl2N8O2S and a molecular weight of 471.37 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID165008450
Molecular FormulaC17H20Cl2N8O2S
Molecular Weight471.37 g/mol
Exact Mass470.08
IUPAC Name3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21
InChIInChI=1S/C17H20Cl2N8O2S/c1-25-16-12(14(18)23-25)8-20-17(22-16)21-13-9-27(24-15(13)19)10-4-6-26(7-5-10)30(28,29)11-2-3-11/h8-11H,2-7H2,1H3,(H,20,21,22)
InChIKeyXBCZHEZSPRXHGR-UHFFFAOYSA-N
XLogP2.74
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 165098636
5-chloro-N-(3-chloro-1-cyclopropylpyrazol-4-yl)-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710573
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
[3-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 138710565
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 138710508
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 164975065
2-[[3-chloro-1-[1-(morpholine-4-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carboximidoyl chloride
CID 155200040
3-chloro-N-[5-(1-fluorocyclopropyl)-3-methoxy-1-(oxan-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 170117515
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
2-N-[3-chloro-1-[(7R)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]pyrazol-4-yl]-4-N-ethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943343
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylpyrazol-1-yl]piperidine-1-carboxylate
CID 170317913

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 165008450) is 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(Cl)c2cnc(Nc3cn(C4CCN(S(=O)(=O)C5CC5)CC4)nc3Cl)nc21.
What is the InChIKey of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is XBCZHEZSPRXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N8O2S/c1-25-16-12(14(18)23-25)8-20-17(22-16)21-13-9-27(24-15(13)19)10-4-6-26(7-5-10)30(28,29)11-2-3-11/h8-11H,2-7H2,1H3,(H,20,21,22).
What are the key properties of 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 471.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 165008450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).