3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H35N9O — CID 25218688

IUPAC3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H35N9O/c1-40-25-5-3-2-4-19(25)17-26-35-23-11-6-20(16-24(23)36-26)28-27-29(31)33-18-34-30(27)39(37-28)22-9-7-21(8-10-22)38-14-12-32-13-15-38/h2-6,11,16,18,21-22,32H,7-10,12-15,17H2,1H3,(H,35,36)(H2,31,33,34)
InChIKeyMWTCMQXTURNBFI-UHFFFAOYSA-N
MW537.67 g/mol
LogP3.94
Rot. Bonds6

About 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218688) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25218688
Molecular FormulaC30H35N9O
Molecular Weight537.67 g/mol
Exact Mass537.30
IUPAC Name3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H35N9O/c1-40-25-5-3-2-4-19(25)17-26-35-23-11-6-20(16-24(23)36-26)28-27-29(31)33-18-34-30(27)39(37-28)22-9-7-21(8-10-22)38-14-12-32-13-15-38/h2-6,11,16,18,21-22,32H,7-10,12-15,17H2,1H3,(H,35,36)(H2,31,33,34)
InChIKeyMWTCMQXTURNBFI-UHFFFAOYSA-N
XLogP3.94
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
Pyrazolo[3,4-d]pyrimidine 9
CID 6539960
Pyrazolo[3,4-d]pyrimidine 10
CID 6539961
3-(2-(2-methoxybenzyl)-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218687
ethyl 4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazine-1-carboxylate
CID 25218690
4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-N,N-dimethylpiperazine-1-carboxamide
CID 25218691
3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1-{4-[4-(3-methoxypropyl)piperazin-1-yl]cyclohexyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218692
1-{4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl}-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 25218693
N-((5-(3-(5-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135497841
2-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-benzimidazole
CID 136387443
1-{4-[4-(4-amino-3-{2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-6-yl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]piperazin-1-yl}ethan-1-one
CID 25218689
3-Methoxy-4-{3-[4-(4-Methylpiperazin-1-Yl)-1h-Benzimidazol-2-Yl]-1h-Indazol-6-Yl}aniline
CID 135566450

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218688) is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCNCC5)CC4)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MWTCMQXTURNBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-40-25-5-3-2-4-19(25)17-26-35-23-11-6-20(16-24(23)36-26)28-27-29(31)33-18-34-30(27)39(37-28)22-9-7-21(8-10-22)38-14-12-32-13-15-38/h2-6,11,16,18,21-22,32H,7-10,12-15,17H2,1H3,(H,35,36)(H2,31,33,34).
What are the key properties of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 537.67 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-piperazin-1-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).