6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

C33H36N6O — CID 158470713

IUPAC6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cn(Cc4ccncc4)nc3n2)c1
InChIInChI=1S/C33H36N6O/c1-4-5-18-38(3)21-26-10-9-13-28(19-26)31-20-29(33(40)35-24(2)27-11-7-6-8-12-27)30-23-39(37-32(30)36-31)22-25-14-16-34-17-15-25/h6-17,19-20,23-24H,4-5,18,21-22H2,1-3H3,(H,35,40)/t24-/m0/s1
InChIKeyHGHVVMQBUCTHAA-DEOSSOPVSA-N
MW532.69 g/mol
LogP6.26
Rot. Bonds11

About 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide

6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 158470713) has the molecular formula C33H36N6O and a molecular weight of 532.69 g/mol. Its IUPAC name is 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID158470713
Molecular FormulaC33H36N6O
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cn(Cc4ccncc4)nc3n2)c1
InChIInChI=1S/C33H36N6O/c1-4-5-18-38(3)21-26-10-9-13-28(19-26)31-20-29(33(40)35-24(2)27-11-7-6-8-12-27)30-23-39(37-32(30)36-31)22-25-14-16-34-17-15-25/h6-17,19-20,23-24H,4-5,18,21-22H2,1-3H3,(H,35,40)/t24-/m0/s1
InChIKeyHGHVVMQBUCTHAA-DEOSSOPVSA-N
XLogP6.26
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 158500786
N-[[3-(2-benzylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]-N-methylbutan-1-amine
CID 158888820
2-(4-fluorophenyl)-N-(1-pyridin-4-ylethyl)quinoline-4-carboxamide
CID 112761308
1,3-dimethyl-6-phenyl-N-(1-pyridin-4-ylethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 51322660
6-fluoro-2-[4-(morpholin-4-ylmethyl)phenyl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 155549517
1-benzyl-N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-phenylpyrazole-4-carboxamide
CID 55962443
6-imino-13-methyl-2-oxo-N-(1-phenylethyl)-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3364032
N-[(2S)-pentan-2-yl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 25337304
2-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylethyl]quinoline-4-carboxamide
CID 1273223
1-methyl-N-(1-phenylethyl)-4-pyridin-4-ylpyrrole-2-carboxamide
CID 71841032
1-[6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]propan-1-ol
CID 158225486
N-[(1R)-1-cyclopropylethyl]-6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 41042469

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide (CID 158470713) is 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is CCCCN(C)Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cn(Cc4ccncc4)nc3n2)c1.
What is the InChIKey of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is HGHVVMQBUCTHAA-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H36N6O/c1-4-5-18-38(3)21-26-10-9-13-28(19-26)31-20-29(33(40)35-24(2)27-11-7-6-8-12-27)30-23-39(37-32(30)36-31)22-25-14-16-34-17-15-25/h6-17,19-20,23-24H,4-5,18,21-22H2,1-3H3,(H,35,40)/t24-/m0/s1.
What are the key properties of 6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide?
6-[3-[[butyl(methyl)amino]methyl]phenyl]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 6.26, 11 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]-N-[(1S)-1-phenylethyl]-2-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 158470713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).