3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide

C23H21Cl2N5O3 — CID 135547906

IUPAC3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
SMILESCCc1nn(-c2c(Cl)cc(C(=O)NC)cc2Cl)c2nc(Cc3cccc(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C23H21Cl2N5O3/c1-4-17-19-21(27-18(28-23(19)32)9-12-6-5-7-14(8-12)33-3)30(29-17)20-15(24)10-13(11-16(20)25)22(31)26-2/h5-8,10-11H,4,9H2,1-3H3,(H,26,31)(H,27,28,32)
InChIKeyDRXIWAJSBYCRNQ-UHFFFAOYSA-N
MW486.36 g/mol
LogP3.94
Rot. Bonds6

About 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide

3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide (PubChem CID 135547906) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
PubChem CID135547906
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Name3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
SMILESCCc1nn(-c2c(Cl)cc(C(=O)NC)cc2Cl)c2nc(Cc3cccc(OC)c3)[nH]c(=O)c12
InChIInChI=1S/C23H21Cl2N5O3/c1-4-17-19-21(27-18(28-23(19)32)9-12-6-5-7-14(8-12)33-3)30(29-17)20-15(24)10-13(11-16(20)25)22(31)26-2/h5-8,10-11H,4,9H2,1-3H3,(H,26,31)(H,27,28,32)
InChIKeyDRXIWAJSBYCRNQ-UHFFFAOYSA-N
XLogP3.94
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromo-2,6-dichlorophenyl)-6-[(3-methoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135966596
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
methyl 11-[(3-methoxyphenyl)methyl]-13-oxo-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10-pentaene-5-carboxylate
CID 136981378
1-(2,6-dichlorophenyl)-6-[(4-ethoxyphenyl)methyl]-3-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136654024
6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135772124
1-benzyl-3-[5-[[1-(2,6-dichloro-4-sulfamoylphenyl)-3-(dimethylamino)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-2-methoxyphenyl]urea
CID 137285698
3,5-dichloro-4-[3-(dimethylamino)-6-[[3-(methanesulfonamido)phenyl]methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 142363285
ethyl 2-[[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 135543299
5-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 114204923
2-[(3-chlorophenyl)methyl]-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888388
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide (CID 135547906) is 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide is CCc1nn(-c2c(Cl)cc(C(=O)NC)cc2Cl)c2nc(Cc3cccc(OC)c3)[nH]c(=O)c12.
What is the InChIKey of 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide?
The InChIKey is DRXIWAJSBYCRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c1-4-17-19-21(27-18(28-23(19)32)9-12-6-5-7-14(8-12)33-3)30(29-17)20-15(24)10-13(11-16(20)25)22(31)26-2/h5-8,10-11H,4,9H2,1-3H3,(H,26,31)(H,27,28,32).
What are the key properties of 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide?
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide has a molecular weight of 486.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 135547906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).