N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

C30H27N9O4 — CID 135528529

IUPACN-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
SMILESCc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c(=O)n(C(=O)Nc3ccc(-c4ccccc4CN(C)C)cc3)c(=O)[nH]c12
InChIInChI=1S/C30H27N9O4/c1-17-24-25(39(36-17)22-9-6-8-19(15-22)26-33-28(41)35-34-26)27(40)38(30(43)32-24)29(42)31-21-13-11-18(12-14-21)23-10-5-4-7-20(23)16-37(2)3/h4-15H,16H2,1-3H3,(H,31,42)(H,32,43)(H2,33,34,35,41)
InChIKeyJJIBSLUMXIEESO-UHFFFAOYSA-N
MW577.61 g/mol
LogP3.07
Rot. Bonds6

About N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (PubChem CID 135528529) has the molecular formula C30H27N9O4 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
PubChem CID135528529
Molecular FormulaC30H27N9O4
Molecular Weight577.61 g/mol
Exact Mass577.22
IUPAC NameN-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
SMILESCc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c(=O)n(C(=O)Nc3ccc(-c4ccccc4CN(C)C)cc3)c(=O)[nH]c12
InChIInChI=1S/C30H27N9O4/c1-17-24-25(39(36-17)22-9-6-8-19(15-22)26-33-28(41)35-34-26)27(40)38(30(43)32-24)29(42)31-21-13-11-18(12-14-21)23-10-5-4-7-20(23)16-37(2)3/h4-15H,16H2,1-3H3,(H,31,42)(H,32,43)(H2,33,34,35,41)
InChIKeyJJIBSLUMXIEESO-UHFFFAOYSA-N
XLogP3.07
TPSA166.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135530679
5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 10168540
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-5,7-dioxo-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135452995
1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 10302430
5-(2-ethylphenyl)-3-(3-methoxyphenyl)-N-(4-methylphenyl)-1,2,4-triazole-1-carboxamide
CID 14772191
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
CID 82039436
4-[3-[2-[(dimethylamino)methyl]phenyl]phenoxy]-N-ethylpiperidine-1-carboxamide
CID 24733760
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-phenylanilino)acetamide
CID 39912340
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 86865590
1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]propan-1-one
CID 82540854
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 51211336
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (CID 135528529) is N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c(=O)n(C(=O)Nc3ccc(-c4ccccc4CN(C)C)cc3)c(=O)[nH]c12.
What is the InChIKey of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
The InChIKey is JJIBSLUMXIEESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O4/c1-17-24-25(39(36-17)22-9-6-8-19(15-22)26-33-28(41)35-34-26)27(40)38(30(43)32-24)29(42)31-21-13-11-18(12-14-21)23-10-5-4-7-20(23)16-37(2)3/h4-15H,16H2,1-3H3,(H,31,42)(H,32,43)(H2,33,34,35,41).
What are the key properties of N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?
N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-3-methyl-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 135528529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).