3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C29H26N8O — CID 137307860

IUPAC3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC1=CC=C(C=C1)C2=CN=CC3=C2N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CC(=CN=C6)NC(=O)CC(C)C
InChIInChI=1S/C29H26N8O/c1-16(2)8-25(38)33-21-9-19(11-30-13-21)20-10-22-27(36-37-28(22)32-12-20)29-34-24-15-31-14-23(26(24)35-29)18-6-4-17(3)5-7-18/h4-7,9-16H,8H2,1-3H3,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyWLPJCNDVZHELLN-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.00
Rot. Bonds6

About 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137307860) has the molecular formula C29H26N8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID137307860
Molecular FormulaC29H26N8O
Molecular Weight502.60 g/mol
Exact Mass502.22
IUPAC Name3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC1=CC=C(C=C1)C2=CN=CC3=C2N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CC(=CN=C6)NC(=O)CC(C)C
InChIInChI=1S/C29H26N8O/c1-16(2)8-25(38)33-21-9-19(11-30-13-21)20-10-22-27(36-37-28(22)32-12-20)29-34-24-15-31-14-23(26(24)35-29)18-6-4-17(3)5-7-18/h4-7,9-16H,8H2,1-3H3,(H,33,38)(H,34,35)(H,32,36,37)
InChIKeyWLPJCNDVZHELLN-UHFFFAOYSA-N
XLogP4.00
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity803

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137307860) is 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC1=CC=C(C=C1)C2=CN=CC3=C2N=C(N3)C4=C5C=C(C=NC5=NN4)C6=CC(=CN=C6)NC(=O)CC(C)C.
What is the InChIKey of 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is WLPJCNDVZHELLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O/c1-16(2)8-25(38)33-21-9-19(11-30-13-21)20-10-22-27(36-37-28(22)32-12-20)29-34-24-15-31-14-23(26(24)35-29)18-6-4-17(3)5-7-18/h4-7,9-16H,8H2,1-3H3,(H,33,38)(H,34,35)(H,32,36,37).
What are the key properties of 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 502.60 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[7-(4-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137307860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).