4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride

C24H30Cl2F3N7 — CID 69243514

IUPAC4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
SMILESCc1c(CCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.Cl
InChIInChI=1S/C24H29ClF3N7.ClH/c1-16-17(5-4-8-33-6-2-3-7-33)13-18(25)14-19(16)34-9-11-35(12-10-34)23-20-21(24(26,27)28)31-32-22(20)29-15-30-23;/h13-15H,2-12H2,1H3,(H,29,30,31,32);1H
InChIKeyFWMXCFUMSBFAAI-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.11
Rot. Bonds6

About 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride

4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride (PubChem CID 69243514) has the molecular formula C24H30Cl2F3N7 and a molecular weight of 544.45 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
PubChem CID69243514
Molecular FormulaC24H30Cl2F3N7
Molecular Weight544.45 g/mol
Exact Mass543.19
IUPAC Name4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
SMILESCc1c(CCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.Cl
InChIInChI=1S/C24H29ClF3N7.ClH/c1-16-17(5-4-8-33-6-2-3-7-33)13-18(25)14-19(16)34-9-11-35(12-10-34)23-20-21(24(26,27)28)31-32-22(20)29-15-30-23;/h13-15H,2-12H2,1H3,(H,29,30,31,32);1H
InChIKeyFWMXCFUMSBFAAI-UHFFFAOYSA-N
XLogP5.11
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride with MolForge

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Related Compounds

4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 87748921
[2-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenoxy]-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 87749476
3-bromo-4-[4-[5-chloro-2-methyl-3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride
CID 69245294
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-pyrrolidin-1-ylprop-1-ynyl)-2H-pyrazolo[3,4-d]pyrimidine
CID 67161200
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 67161951
4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 67161375
3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]propanoic acid
CID 69242054
N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-diethylpropane-1,3-diamine
CID 11519447
[4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
CID 87748917
1-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-5-(2-pyrrolidin-1-ylethylamino)phenyl]ethanone
CID 67162892
N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 69242629

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?
The IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride (CID 69243514) is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride is Cc1c(CCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.Cl.
What is the InChIKey of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?
The InChIKey is FWMXCFUMSBFAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N7.ClH/c1-16-17(5-4-8-33-6-2-3-7-33)13-18(25)14-19(16)34-9-11-35(12-10-34)23-20-21(24(26,27)28)31-32-22(20)29-15-30-23;/h13-15H,2-12H2,1H3,(H,29,30,31,32);1H.
What are the key properties of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride?
4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride has a molecular weight of 544.45 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;hydrochloride is sourced from PubChem (CID 69243514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).