6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide

C29H39N5O2 — CID 162212009

IUPAC6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)NCC3CCOCC3)c3cnn(C4CCC4)c3n2)c1
InChIInChI=1S/C29H39N5O2/c1-3-4-13-33(2)20-22-7-5-8-23(16-22)27-17-25(29(35)30-18-21-11-14-36-15-12-21)26-19-31-34(28(26)32-27)24-9-6-10-24/h5,7-8,16-17,19,21,24H,3-4,6,9-15,18,20H2,1-2H3,(H,30,35)
InChIKeyZSYWQVWSXNKXLE-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.21
Rot. Bonds10

About 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide

6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 162212009) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID162212009
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)NCC3CCOCC3)c3cnn(C4CCC4)c3n2)c1
InChIInChI=1S/C29H39N5O2/c1-3-4-13-33(2)20-22-7-5-8-23(16-22)27-17-25(29(35)30-18-21-11-14-36-15-12-21)26-19-31-34(28(26)32-27)24-9-6-10-24/h5,7-8,16-17,19,21,24H,3-4,6,9-15,18,20H2,1-2H3,(H,30,35)
InChIKeyZSYWQVWSXNKXLE-UHFFFAOYSA-N
XLogP5.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate
CID 118958753
6-[3-[[2-(cyclopropylamino)ethyl-methylamino]methyl]phenyl]-N-(oxan-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131980856
1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 158500786
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131973250
6-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465727
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465595
N'-[[3-[1-cyclopropyl-4-[methyl(oxan-4-yl)amino]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]methyl]-N'-methylethane-1,2-diamine
CID 131973207
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-3-propan-2-ylurea
CID 161196366
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
N-(cyclopropylmethyl)-1-methyl-6-thiophen-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134799302
N-methyl-N-[[3-[1-propan-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine
CID 160836521
N-(2-cyclopentylpyrazol-3-yl)-1-ethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55499093

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 162212009) is 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide is CCCCN(C)Cc1cccc(-c2cc(C(=O)NCC3CCOCC3)c3cnn(C4CCC4)c3n2)c1.
What is the InChIKey of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is ZSYWQVWSXNKXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-3-4-13-33(2)20-22-7-5-8-23(16-22)27-17-25(29(35)30-18-21-11-14-36-15-12-21)26-19-31-34(28(26)32-27)24-9-6-10-24/h5,7-8,16-17,19,21,24H,3-4,6,9-15,18,20H2,1-2H3,(H,30,35).
What are the key properties of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide?
6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 162212009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).