N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide

C29H34N6O — CID 46636846

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C)nc4c3cnn4Cc3ccc(C)cc3)c(C)c2)CC1
InChIInChI=1S/C29H34N6O/c1-5-33-12-14-34(15-13-33)24-10-11-27(21(3)16-24)32-29(36)25-17-22(4)31-28-26(25)18-30-35(28)19-23-8-6-20(2)7-9-23/h6-11,16-18H,5,12-15,19H2,1-4H3,(H,32,36)
InChIKeyFVMBXHZXFHHNHO-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.80
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 46636846) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID46636846
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc(C)nc4c3cnn4Cc3ccc(C)cc3)c(C)c2)CC1
InChIInChI=1S/C29H34N6O/c1-5-33-12-14-34(15-13-33)24-10-11-27(21(3)16-24)32-29(36)25-17-22(4)31-28-26(25)18-30-35(28)19-23-8-6-20(2)7-9-23/h6-11,16-18H,5,12-15,19H2,1-4H3,(H,32,36)
InChIKeyFVMBXHZXFHHNHO-UHFFFAOYSA-N
XLogP4.80
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-methylphenyl)-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 9244561
1-(4-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]pyrazole-4-carboxamide
CID 55773781
[6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 17480576
2-chloro-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]quinoline-6-carboxamide
CID 55731125
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 55335725
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 78776043
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 24571057
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 162727955
N-(2,4-dimethylphenyl)-1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 44823079
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
2-(4-benzylpiperazin-1-yl)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]acetamide
CID 30863495

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide (CID 46636846) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide is CCN1CCN(c2ccc(NC(=O)c3cc(C)nc4c3cnn4Cc3ccc(C)cc3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is FVMBXHZXFHHNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-5-33-12-14-34(15-13-33)24-10-11-27(21(3)16-24)32-29(36)25-17-22(4)31-28-26(25)18-30-35(28)19-23-8-6-20(2)7-9-23/h6-11,16-18H,5,12-15,19H2,1-4H3,(H,32,36).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-6-methyl-1-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46636846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).