N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide

C26H29N9O3 — CID 165170483

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCn1nc(C)cc1-c1cn(C)c(-c2nc(C(=O)NCc3ccc(OC)cc3OC)nc3c2cnn3C)n1
InChIInChI=1S/C26H29N9O3/c1-7-35-20(10-15(2)32-35)19-14-33(3)25(29-19)22-18-13-28-34(4)24(18)31-23(30-22)26(36)27-12-16-8-9-17(37-5)11-21(16)38-6/h8-11,13-14H,7,12H2,1-6H3,(H,27,36)
InChIKeyNNVDHYNGRYPLEG-UHFFFAOYSA-N
MW515.58 g/mol
LogP2.90
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 165170483) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID165170483
Molecular FormulaC26H29N9O3
Molecular Weight515.58 g/mol
Exact Mass515.24
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCn1nc(C)cc1-c1cn(C)c(-c2nc(C(=O)NCc3ccc(OC)cc3OC)nc3c2cnn3C)n1
InChIInChI=1S/C26H29N9O3/c1-7-35-20(10-15(2)32-35)19-14-33(3)25(29-19)22-18-13-28-34(4)24(18)31-23(30-22)26(36)27-12-16-8-9-17(37-5)11-21(16)38-6/h8-11,13-14H,7,12H2,1-6H3,(H,27,36)
InChIKeyNNVDHYNGRYPLEG-UHFFFAOYSA-N
XLogP2.90
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
4-[5-(aminomethyl)-2-(2-ethyl-4,5-dimethylpyrazol-3-yl)-1,3-oxazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 158988550
N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 71896744
N-[(4-methoxyphenyl)methyl]-1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181390
1-(2,4-dimethoxyphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 19623111
N-[(2,4-dimethoxyphenyl)methyl]-2H-triazole-4-carboxamide
CID 47338634
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methylquinoline-4-carboxamide
CID 46291486
(2,4-dimethoxyphenyl)methylurea
CID 53362457
4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 158516171
N-[(2,4-dimethoxyphenyl)methyl]-6-ethoxyimidazo[1,2-b]pyridazine-2-carboxamide
CID 87051100
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19290408

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 165170483) is N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide is CCn1nc(C)cc1-c1cn(C)c(-c2nc(C(=O)NCc3ccc(OC)cc3OC)nc3c2cnn3C)n1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is NNVDHYNGRYPLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-7-35-20(10-15(2)32-35)19-14-33(3)25(29-19)22-18-13-28-34(4)24(18)31-23(30-22)26(36)27-12-16-8-9-17(37-5)11-21(16)38-6/h8-11,13-14H,7,12H2,1-6H3,(H,27,36).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 165170483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).