N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide

C33H42N6O5 — CID 66989544

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(CNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C33H42N6O5/c1-3-28-26(31(37-25-11-13-44-14-12-25)27-18-36-39(4-2)32(27)38-28)17-35-33(43)22-7-5-21(6-8-22)16-34-19-30(42)23-9-10-29(41)24(15-23)20-40/h5-10,15,18,25,30,34,40-42H,3-4,11-14,16-17,19-20H2,1-2H3,(H,35,43)(H,37,38)
InChIKeyRUBSIKUTKVFKEU-UHFFFAOYSA-N
MW602.74 g/mol
LogP3.56
Rot. Bonds13

About N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide (PubChem CID 66989544) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide
PubChem CID66989544
Molecular FormulaC33H42N6O5
Molecular Weight602.74 g/mol
Exact Mass602.32
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(CNCC(O)c2ccc(O)c(CO)c2)cc1
InChIInChI=1S/C33H42N6O5/c1-3-28-26(31(37-25-11-13-44-14-12-25)27-18-36-39(4-2)32(27)38-28)17-35-33(43)22-7-5-21(6-8-22)16-34-19-30(42)23-9-10-29(41)24(15-23)20-40/h5-10,15,18,25,30,34,40-42H,3-4,11-14,16-17,19-20H2,1-2H3,(H,35,43)(H,37,38)
InChIKeyRUBSIKUTKVFKEU-UHFFFAOYSA-N
XLogP3.56
TPSA153.79 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 53.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide with MolForge

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Related Compounds

4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
CID 89164466
CID 89164466
4-(azocan-1-yl)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031311
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate
CID 58024748
2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 58024772
CID 89164462
CID 89164462
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
CID 25066850
CID 89164411
CID 89164411
4-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 58024751
[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
CID 69072168
4-[[1,6-diethyl-5-[[(4-propan-2-ylbenzoyl)amino]methyl]pyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
CID 67031335

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-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide (CID 66989544) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]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-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(CNCC(O)c2ccc(O)c(CO)c2)cc1.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide?
The InChIKey is RUBSIKUTKVFKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-3-28-26(31(37-25-11-13-44-14-12-25)27-18-36-39(4-2)32(27)38-28)17-35-33(43)22-7-5-21(6-8-22)16-34-19-30(42)23-9-10-29(41)24(15-23)20-40/h5-10,15,18,25,30,34,40-42H,3-4,11-14,16-17,19-20H2,1-2H3,(H,35,43)(H,37,38).
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide has a molecular weight of 602.74 g/mol, XLogP of 3.56, 13 rotatable bonds, 6 hydrogen bond donors, and 10 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-[[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]methyl]benzamide is sourced from PubChem (CID 66989544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).