6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C19H21Cl2N7O3S — CID 156805631

IUPAC6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)CC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H21Cl2N7O3S/c1-32(30,31)9-19(23)5-7-28(8-6-19)18-24-15(16(22)29)12-14(26-27-17(12)25-18)10-3-2-4-11(20)13(10)21/h2-4H,5-9,23H2,1H3,(H2,22,29)(H,24,25,26,27)
InChIKeyOVHCTVYYMUEMGB-UHFFFAOYSA-N
MW498.40 g/mol
LogP1.77
Rot. Bonds5

About 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 156805631) has the molecular formula C19H21Cl2N7O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID156805631
Molecular FormulaC19H21Cl2N7O3S
Molecular Weight498.40 g/mol
Exact Mass497.08
IUPAC Name6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCS(=O)(=O)CC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H21Cl2N7O3S/c1-32(30,31)9-19(23)5-7-28(8-6-19)18-24-15(16(22)29)12-14(26-27-17(12)25-18)10-3-2-4-11(20)13(10)21/h2-4H,5-9,23H2,1H3,(H2,22,29)(H,24,25,26,27)
InChIKeyOVHCTVYYMUEMGB-UHFFFAOYSA-N
XLogP1.77
TPSA160.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-amino-4-(2,6-difluorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805639
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805682
US10954243, Example 8
CID 149277705
6-(4-amino-4-pyridin-2-ylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805625
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805632
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805737
6-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 163769057
6-[4-amino-4-(hydroxymethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 166058834
6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 166058835
6-(4-aminopiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 166660863
6-[4-amino-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805736
6-(4-amino-4-methylpiperidin-1-yl)-3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 166058827

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 156805631) is 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is CS(=O)(=O)CC1(N)CCN(c2nc(C(N)=O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is OVHCTVYYMUEMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O3S/c1-32(30,31)9-19(23)5-7-28(8-6-19)18-24-15(16(22)29)12-14(26-27-17(12)25-18)10-3-2-4-11(20)13(10)21/h2-4H,5-9,23H2,1H3,(H2,22,29)(H,24,25,26,27).
What are the key properties of 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 498.40 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 156805631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).