methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride

C20H18Cl2N6O2 — CID 19610621

IUPACmethyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1.Cl
InChIInChI=1S/C20H17ClN6O2.ClH/c1-29-20(28)13-5-2-4-12(8-13)10-22-18-16-17(23-11-24-19(16)27-26-18)25-15-7-3-6-14(21)9-15;/h2-9,11H,10H2,1H3,(H3,22,23,24,25,26,27);1H
InChIKeyDDVXORQXLTUBFB-UHFFFAOYSA-N
MW445.31 g/mol
LogP4.57
Rot. Bonds6

About methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride

methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride (PubChem CID 19610621) has the molecular formula C20H18Cl2N6O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
PubChem CID19610621
Molecular FormulaC20H18Cl2N6O2
Molecular Weight445.31 g/mol
Exact Mass444.09
IUPAC Namemethyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1.Cl
InChIInChI=1S/C20H17ClN6O2.ClH/c1-29-20(28)13-5-2-4-12(8-13)10-22-18-16-17(23-11-24-19(16)27-26-18)25-15-7-3-6-14(21)9-15;/h2-9,11H,10H2,1H3,(H3,22,23,24,25,26,27);1H
InChIKeyDDVXORQXLTUBFB-UHFFFAOYSA-N
XLogP4.57
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

3-N-[[3-(aminomethyl)phenyl]methyl]-4-N-(3-chlorophenyl)-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 67630614
methyl 3-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzoate
CID 71092931
N-[3-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]propyl]formamide
CID 21190591
N-[2-[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]ethyl]-4-nitrobenzamide
CID 21190731
tert-butyl N-[[3-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]carbamate
CID 21190695
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
methyl 4-[(3-chlorophenyl)methylamino]pyrimidine-5-carboxylate
CID 114214358
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
4-N-(3-chlorophenyl)-3-N-(1H-imidazol-2-yl)-3-N-methyl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 57131361
4-N-(3-chlorophenyl)-3-N-methyl-3-N-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidine-3,4-diamine
CID 21190644
N-[[4-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]methyl]methanesulfonamide
CID 19610552

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride (CID 19610621) is methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride is COC(=O)c1cccc(CNc2n[nH]c3ncnc(Nc4cccc(Cl)c4)c23)c1.Cl.
What is the InChIKey of methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride?
The InChIKey is DDVXORQXLTUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2.ClH/c1-29-20(28)13-5-2-4-12(8-13)10-22-18-16-17(23-11-24-19(16)27-26-18)25-15-7-3-6-14(21)9-15;/h2-9,11H,10H2,1H3,(H3,22,23,24,25,26,27);1H.
What are the key properties of methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride?
methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride has a molecular weight of 445.31 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-(3-chloroanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 19610621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).