ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride

C21H25Cl3N6O3 — CID 154606846

IUPACethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1.Cl
InChIInChI=1S/C21H24Cl2N6O3.ClH/c1-2-32-19(31)21(5-7-24-8-6-21)12-29-17-16(11-26-29)27-20(28-18(17)30)25-10-13-3-4-14(22)15(23)9-13;/h3-4,9,11,24H,2,5-8,10,12H2,1H3,(H2,25,27,28,30);1H
InChIKeyYHVZVDSUKDOMBY-UHFFFAOYSA-N
MW515.83 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride

ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 154606846) has the molecular formula C21H25Cl3N6O3 and a molecular weight of 515.83 g/mol. Its IUPAC name is ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
PubChem CID154606846
Molecular FormulaC21H25Cl3N6O3
Molecular Weight515.83 g/mol
Exact Mass514.11
IUPAC Nameethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1.Cl
InChIInChI=1S/C21H24Cl2N6O3.ClH/c1-2-32-19(31)21(5-7-24-8-6-21)12-29-17-16(11-26-29)27-20(28-18(17)30)25-10-13-3-4-14(22)15(23)9-13;/h3-4,9,11,24H,2,5-8,10,12H2,1H3,(H2,25,27,28,30);1H
InChIKeyYHVZVDSUKDOMBY-UHFFFAOYSA-N
XLogP3.39
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.83
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride with MolForge

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Related Compounds

4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 150031277
5-[(3,4-dichlorophenyl)methylamino]-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 152695556
2-tert-butyl-2-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 155143655
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
CID 162315574
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-3-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606726
2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
CID 154606717
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154941817

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride (CID 154606846) is ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(Cn2ncc3nc(NCc4ccc(Cl)c(Cl)c4)[nH]c(=O)c32)CCNCC1.Cl.
What is the InChIKey of ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is YHVZVDSUKDOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O3.ClH/c1-2-32-19(31)21(5-7-24-8-6-21)12-29-17-16(11-26-29)27-20(28-18(17)30)25-10-13-3-4-14(22)15(23)9-13;/h3-4,9,11,24H,2,5-8,10,12H2,1H3,(H2,25,27,28,30);1H.
What are the key properties of ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride?
ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 515.83 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 154606846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).