N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide

C47H58N10O4 — CID 25067051

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Cc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C47H58N10O4/c1-5-40-36(42(52-34-17-21-60-22-18-34)38-28-50-56(7-3)44(38)54-40)26-48-46(58)32-13-9-30(10-14-32)25-31-11-15-33(16-12-31)47(59)49-27-37-41(6-2)55-45-39(29-51-57(45)8-4)43(37)53-35-19-23-61-24-20-35/h9-16,28-29,34-35H,5-8,17-27H2,1-4H3,(H,48,58)(H,49,59)(H,52,54)(H,53,55)
InChIKeyJVQYBQYHLCBGDL-UHFFFAOYSA-N
MW827.05 g/mol
LogP6.97
Rot. Bonds16

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide (PubChem CID 25067051) has the molecular formula C47H58N10O4 and a molecular weight of 827.05 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide
PubChem CID25067051
Molecular FormulaC47H58N10O4
Molecular Weight827.05 g/mol
Exact Mass826.46
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Cc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1
InChIInChI=1S/C47H58N10O4/c1-5-40-36(42(52-34-17-21-60-22-18-34)38-28-50-56(7-3)44(38)54-40)26-48-46(58)32-13-9-30(10-14-32)25-31-11-15-33(16-12-31)47(59)49-27-37-41(6-2)55-45-39(29-51-57(45)8-4)43(37)53-35-19-23-61-24-20-35/h9-16,28-29,34-35H,5-8,17-27H2,1-4H3,(H,48,58)(H,49,59)(H,52,54)(H,53,55)
InChIKeyJVQYBQYHLCBGDL-UHFFFAOYSA-N
XLogP6.97
TPSA162.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide (CID 25067051) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(Cc2ccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)cc2)cc1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide?
The InChIKey is JVQYBQYHLCBGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N10O4/c1-5-40-36(42(52-34-17-21-60-22-18-34)38-28-50-56(7-3)44(38)54-40)26-48-46(58)32-13-9-30(10-14-32)25-31-11-15-33(16-12-31)47(59)49-27-37-41(6-2)55-45-39(29-51-57(45)8-4)43(37)53-35-19-23-61-24-20-35/h9-16,28-29,34-35H,5-8,17-27H2,1-4H3,(H,48,58)(H,49,59)(H,52,54)(H,53,55).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide has a molecular weight of 827.05 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]methyl]benzamide is sourced from PubChem (CID 25067051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).