6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C23H20Cl2N8 — CID 156805669

IUPAC6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(Cc3ccncc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H20Cl2N8/c24-16-3-1-2-15(19(16)25)20-18-17(13-26)29-22(30-21(18)32-31-20)33-10-6-23(27,7-11-33)12-14-4-8-28-9-5-14/h1-5,8-9H,6-7,10-12,27H2,(H,29,30,31,32)
InChIKeyDDWHYFQQIYRXLX-UHFFFAOYSA-N
MW479.38 g/mol
LogP4.13
Rot. Bonds4

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

6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805669) has the molecular formula C23H20Cl2N8 and a molecular weight of 479.38 g/mol. Its IUPAC name is 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805669
Molecular FormulaC23H20Cl2N8
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Name6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(Cc3ccncc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H20Cl2N8/c24-16-3-1-2-15(19(16)25)20-18-17(13-26)29-22(30-21(18)32-31-20)33-10-6-23(27,7-11-33)12-14-4-8-28-9-5-14/h1-5,8-9H,6-7,10-12,27H2,(H,29,30,31,32)
InChIKeyDDWHYFQQIYRXLX-UHFFFAOYSA-N
XLogP4.13
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805770
6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805672
[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl] carbamate
CID 170319734
6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166652865
6-[4-(tert-butylsulfanylamino)-4-(methylsulfonylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166652880
N-[6-(4-amino-4-cyclopropylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
CID 166652863
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid
CID 156805716
6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070671
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 156805632
6-(2-aminoethylamino)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166660934
6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070596
6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 175339028

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805669) is 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(Cc3ccncc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is DDWHYFQQIYRXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N8/c24-16-3-1-2-15(19(16)25)20-18-17(13-26)29-22(30-21(18)32-31-20)33-10-6-23(27,7-11-33)12-14-4-8-28-9-5-14/h1-5,8-9H,6-7,10-12,27H2,(H,29,30,31,32).
What are the key properties of 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 479.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).