methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

C20H21ClN6O2 — CID 140524810

IUPACmethyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C20H21ClN6O2/c1-13-3-4-14(21)11-16(13)26-7-9-27(10-8-26)20-18-15(5-6-17(28)29-2)24-25-19(18)22-12-23-20/h3-6,11-12H,7-10H2,1-2H3,(H,22,23,24,25)/b6-5+
InChIKeyBMUJTWYRHBCTOP-AATRIKPKSA-N
MW412.88 g/mol
LogP2.83
Rot. Bonds4

About methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (PubChem CID 140524810) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
PubChem CID140524810
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Namemethyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12
InChIInChI=1S/C20H21ClN6O2/c1-13-3-4-14(21)11-16(13)26-7-9-27(10-8-26)20-18-15(5-6-17(28)29-2)24-25-19(18)22-12-23-20/h3-6,11-12H,7-10H2,1-2H3,(H,22,23,24,25)/b6-5+
InChIKeyBMUJTWYRHBCTOP-AATRIKPKSA-N
XLogP2.83
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
CID 11493905
N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
CID 57345536
3-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N,N-diethylpropan-1-amine
CID 67160785
4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
CID 67161637
N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 67161715
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propyl-2H-pyrazolo[3,4-d]pyrimidine
CID 67161976
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
CID 67161992
3-bromo-4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 67162104
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidine
CID 67162133
5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 67162323
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine
CID 67162496
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidine
CID 67163351

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (CID 140524810) is methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is COC(=O)/C=C/c1[nH]nc2ncnc(N3CCN(c4cc(Cl)ccc4C)CC3)c12.
What is the InChIKey of methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
The InChIKey is BMUJTWYRHBCTOP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-13-3-4-14(21)11-16(13)26-7-9-27(10-8-26)20-18-15(5-6-17(28)29-2)24-25-19(18)22-12-23-20/h3-6,11-12H,7-10H2,1-2H3,(H,22,23,24,25)/b6-5+.
What are the key properties of methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?
methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 412.88 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 140524810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).