CID 89164454

C35H40BFN6O6 — CID 89164454

IUPAC—
SMILES[B]c1cc(F)cc(CNC(=O)OC(C)(C)OC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1
InChIInChI=1S/C35H40BFN6O6/c1-5-29-27(30(41-26-10-12-47-13-11-26)28-20-40-43(6-2)31(28)42-29)19-38-32(44)22-8-7-9-23(16-22)33(45)48-35(3,4)49-34(46)39-18-21-14-24(36)17-25(37)15-21/h7-9,14-17,20,26H,5-6,10-13,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,41,42)
InChIKeyZJSPRAWHXZNDBE-UHFFFAOYSA-N
MW670.55 g/mol
LogP4.29
Rot. Bonds12

About CID 89164454

CID 89164454 (PubChem CID 89164454) has the molecular formula C35H40BFN6O6 and a molecular weight of 670.55 g/mol.

Molecular Properties

Compound NameCID 89164454
PubChem CID89164454
Molecular FormulaC35H40BFN6O6
Molecular Weight670.55 g/mol
Exact Mass670.31
IUPAC Name—
SMILES[B]c1cc(F)cc(CNC(=O)OC(C)(C)OC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1
InChIInChI=1S/C35H40BFN6O6/c1-5-29-27(30(41-26-10-12-47-13-11-26)28-20-40-43(6-2)31(28)42-29)19-38-32(44)22-8-7-9-23(16-22)33(45)48-35(3,4)49-34(46)39-18-21-14-24(36)17-25(37)15-21/h7-9,14-17,20,26H,5-6,10-13,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,41,42)
InChIKeyZJSPRAWHXZNDBE-UHFFFAOYSA-N
XLogP4.29
TPSA145.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 89164454 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89164462
CID 89164462
CID 89164411
CID 89164411
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
tert-butyl N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamate
CID 58024748
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-(3-methylphenyl)phenyl]methyl]benzene-1,3-dicarboxamide;ethane;formaldehyde
CID 143846246
1-N-[[3-chloro-5-[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]benzene-1,3-dicarboxamide
CID 143846218
CID 89164466
CID 89164466
(2S)-2-tert-butyl-4-[[3-[3-[[[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 67006260
CID 89164042
CID 89164042
3-(8-bromooctanoylamino)-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 58024770
CID 89164450
CID 89164450

Frequently Asked Questions

What is the IUPAC name of CID 89164454?
The IUPAC name of CID 89164454 (CID 89164454) is not available.
What is the SMILES notation for CID 89164454?
The canonical SMILES for CID 89164454 is [B]c1cc(F)cc(CNC(=O)OC(C)(C)OC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1.
What is the InChIKey of CID 89164454?
The InChIKey is ZJSPRAWHXZNDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40BFN6O6/c1-5-29-27(30(41-26-10-12-47-13-11-26)28-20-40-43(6-2)31(28)42-29)19-38-32(44)22-8-7-9-23(16-22)33(45)48-35(3,4)49-34(46)39-18-21-14-24(36)17-25(37)15-21/h7-9,14-17,20,26H,5-6,10-13,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,41,42).
What are the key properties of CID 89164454?
CID 89164454 has a molecular weight of 670.55 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164454 is sourced from PubChem (CID 89164454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).