3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide

C45H55N7O4 — CID 68949918

IUPAC3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3CCCCC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C45H55N7O4/c1-5-40-39(42(48-36-15-19-56-20-16-36)38-26-47-52(6-2)44(38)49-40)29-51(45(54)35-22-30(3)21-34(25-35)43(46)53)28-32-13-14-41(55-4)37(24-32)33-12-10-11-31(23-33)27-50-17-8-7-9-18-50/h10-14,21-26,36H,5-9,15-20,27-29H2,1-4H3,(H2,46,53)(H,48,49)
InChIKeyBYJCWJFMLYTAKD-UHFFFAOYSA-N
MW757.98 g/mol
LogP7.52
Rot. Bonds14

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 68949918) has the molecular formula C45H55N7O4 and a molecular weight of 757.98 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID68949918
Molecular FormulaC45H55N7O4
Molecular Weight757.98 g/mol
Exact Mass757.43
IUPAC Name3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3CCCCC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1
InChIInChI=1S/C45H55N7O4/c1-5-40-39(42(48-36-15-19-56-20-16-36)38-26-47-52(6-2)44(38)49-40)29-51(45(54)35-22-30(3)21-34(25-35)43(46)53)28-32-13-14-41(55-4)37(24-32)33-12-10-11-31(23-33)27-50-17-8-7-9-18-50/h10-14,21-26,36H,5-9,15-20,27-29H2,1-4H3,(H2,46,53)(H,48,49)
InChIKeyBYJCWJFMLYTAKD-UHFFFAOYSA-N
XLogP7.52
TPSA127.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-[[3-[3-(1,4-diazepan-1-ylmethyl)phenyl]-4-methoxyphenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68950039
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 67005651
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 68950444
3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67008102
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-fluoro-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 68948329
3-N-[[3-chloro-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
CID 68952268
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006361
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006315
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide
CID 68907114
N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]propanediamide
CID 154126589
1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 69012047
1-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-chlorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006052

Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 68949918) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(OC)c(-c2cccc(CN3CCCCC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1.
What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is BYJCWJFMLYTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N7O4/c1-5-40-39(42(48-36-15-19-56-20-16-36)38-26-47-52(6-2)44(38)49-40)29-51(45(54)35-22-30(3)21-34(25-35)43(46)53)28-32-13-14-41(55-4)37(24-32)33-12-10-11-31(23-33)27-50-17-8-7-9-18-50/h10-14,21-26,36H,5-9,15-20,27-29H2,1-4H3,(H2,46,53)(H,48,49).
What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 757.98 g/mol, XLogP of 7.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68949918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).