6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C29H27ClN6 — CID 17017203

IUPAC6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C29H27ClN6/c30-23-10-7-11-24(19-23)32-27-26-20-31-36(25-12-5-2-6-13-25)28(26)34-29(33-27)35-16-14-22(15-17-35)18-21-8-3-1-4-9-21/h1-13,19-20,22H,14-18H2,(H,32,33,34)
InChIKeySSZDPVIWSSQWII-UHFFFAOYSA-N
MW495.03 g/mol
LogP6.67
Rot. Bonds6

About 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017203) has the molecular formula C29H27ClN6 and a molecular weight of 495.03 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017203
Molecular FormulaC29H27ClN6
Molecular Weight495.03 g/mol
Exact Mass494.20
IUPAC Name6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C29H27ClN6/c30-23-10-7-11-24(19-23)32-27-26-20-31-36(25-12-5-2-6-13-25)28(26)34-29(33-27)35-16-14-22(15-17-35)18-21-8-3-1-4-9-21/h1-13,19-20,22H,14-18H2,(H,32,33,34)
InChIKeySSZDPVIWSSQWII-UHFFFAOYSA-N
XLogP6.67
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-benzylpiperidin-1-yl)-N-(4-fluorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017178
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017200
4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148410
N-(4-methylphenyl)-1-phenyl-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17016838
6-(4-benzylpiperidin-1-yl)-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 20917053
4-(azepan-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-6-amine
CID 8550271
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
N-(4-fluorophenyl)-6-morpholin-4-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017174
N-(3,4-dimethylphenyl)-6-(3-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17016957
N-(4-methoxyphenyl)-1-phenyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17016765
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23491398
N-(4-methoxyphenyl)-6-morpholin-4-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17016776

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 17017203) is 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is Clc1cccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SSZDPVIWSSQWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6/c30-23-10-7-11-24(19-23)32-27-26-20-31-36(25-12-5-2-6-13-25)28(26)34-29(33-27)35-16-14-22(15-17-35)18-21-8-3-1-4-9-21/h1-13,19-20,22H,14-18H2,(H,32,33,34).
What are the key properties of 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 495.03 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperidin-1-yl)-N-(3-chlorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).