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

C46H58N8O4 — CID 67006361

IUPAC3-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
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C46H58N8O4/c1-7-41-39(43(51-37-14-16-58-17-15-37)40-25-49-54(8-2)44(40)52-41)24-48-46(56)36-19-29(3)18-35(22-36)45(55)47-23-32-12-13-42(57-6)38(21-32)34-11-9-10-33(20-34)28-53-26-30(4)50-31(5)27-53/h9-13,18-22,25,30-31,37,50H,7-8,14-17,23-24,26-28H2,1-6H3,(H,47,55)(H,48,56)(H,51,52)/t30-,31+
InChIKeyAJGQFTBZQZNJBB-QRRGNZNSSA-N
MW787.02 g/mol
LogP6.63
Rot. Bonds14

About 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

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 (PubChem CID 67006361) has the molecular formula C46H58N8O4 and a molecular weight of 787.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID67006361
Molecular FormulaC46H58N8O4
Molecular Weight787.02 g/mol
Exact Mass786.46
IUPAC Name3-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
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)c1
InChIInChI=1S/C46H58N8O4/c1-7-41-39(43(51-37-14-16-58-17-15-37)40-25-49-54(8-2)44(40)52-41)24-48-46(56)36-19-29(3)18-35(22-36)45(55)47-23-32-12-13-42(57-6)38(21-32)34-11-9-10-33(20-34)28-53-26-30(4)50-31(5)27-53/h9-13,18-22,25,30-31,37,50H,7-8,14-17,23-24,26-28H2,1-6H3,(H,47,55)(H,48,56)(H,51,52)/t30-,31+
InChIKeyAJGQFTBZQZNJBB-QRRGNZNSSA-N
XLogP6.63
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.02
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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]-1-N-[[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]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]-1-N-[[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67006361) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4C[C@@H](C)N[C@@H](C)C4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is AJGQFTBZQZNJBB-QRRGNZNSSA-N. The full InChI is InChI=1S/C46H58N8O4/c1-7-41-39(43(51-37-14-16-58-17-15-37)40-25-49-54(8-2)44(40)52-41)24-48-46(56)36-19-29(3)18-35(22-36)45(55)47-23-32-12-13-42(57-6)38(21-32)34-11-9-10-33(20-34)28-53-26-30(4)50-31(5)27-53/h9-13,18-22,25,30-31,37,50H,7-8,14-17,23-24,26-28H2,1-6H3,(H,47,55)(H,48,56)(H,51,52)/t30-,31+.
What are the key properties of 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?
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 has a molecular weight of 787.02 g/mol, XLogP of 6.63, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-N-[[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67006361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).