6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide

C44H55N9O4 — CID 68908974

IUPAC6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CC(C)N[C@H](C)C4)c3)c2)n1
InChIInChI=1S/C44H55N9O4/c1-6-37-35(41(49-33-16-18-57-19-17-33)36-24-47-53(7-2)42(36)51-37)23-46-44(55)39-13-9-12-38(50-39)43(54)45-22-30-14-15-40(56-5)34(21-30)32-11-8-10-31(20-32)27-52-25-28(3)48-29(4)26-52/h8-15,20-21,24,28-29,33,48H,6-7,16-19,22-23,25-27H2,1-5H3,(H,45,54)(H,46,55)(H,49,51)/t28-,29?/m1/s1
InChIKeyQINDSUJMFROGNV-FICMROCWSA-N
MW773.98 g/mol
LogP5.72
Rot. Bonds14

About 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide

6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 68908974) has the molecular formula C44H55N9O4 and a molecular weight of 773.98 g/mol. Its IUPAC name is 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
PubChem CID68908974
Molecular FormulaC44H55N9O4
Molecular Weight773.98 g/mol
Exact Mass773.44
IUPAC Name6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CC(C)N[C@H](C)C4)c3)c2)n1
InChIInChI=1S/C44H55N9O4/c1-6-37-35(41(49-33-16-18-57-19-17-33)36-24-47-53(7-2)42(36)51-37)23-46-44(55)39-13-9-12-38(50-39)43(54)45-22-30-14-15-40(56-5)34(21-30)32-11-8-10-31(20-32)27-52-25-28(3)48-29(4)26-52/h8-15,20-21,24,28-29,33,48H,6-7,16-19,22-23,25-27H2,1-5H3,(H,45,54)(H,46,55)(H,49,51)/t28-,29?/m1/s1
InChIKeyQINDSUJMFROGNV-FICMROCWSA-N
XLogP5.72
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide?
The IUPAC name of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide (CID 68908974) is 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide.
What is the SMILES notation for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide?
The canonical SMILES for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(OC)c(-c3cccc(CN4CC(C)N[C@H](C)C4)c3)c2)n1.
What is the InChIKey of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide?
The InChIKey is QINDSUJMFROGNV-FICMROCWSA-N. The full InChI is InChI=1S/C44H55N9O4/c1-6-37-35(41(49-33-16-18-57-19-17-33)36-24-47-53(7-2)42(36)51-37)23-46-44(55)39-13-9-12-38(50-39)43(54)45-22-30-14-15-40(56-5)34(21-30)32-11-8-10-31(20-32)27-52-25-28(3)48-29(4)26-52/h8-15,20-21,24,28-29,33,48H,6-7,16-19,22-23,25-27H2,1-5H3,(H,45,54)(H,46,55)(H,49,51)/t28-,29?/m1/s1.
What are the key properties of 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide?
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 773.98 g/mol, XLogP of 5.72, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 68908974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).