CID 89164462

C31H34BClN6O3 — CID 89164462

IUPAC—
SMILES[B]c1cc(Cl)cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1
InChIInChI=1S/C31H34BClN6O3/c1-3-27-25(28(37-24-8-10-42-11-9-24)26-18-36-39(4-2)29(26)38-27)17-35-31(41)21-7-5-6-20(14-21)30(40)34-16-19-12-22(32)15-23(33)13-19/h5-7,12-15,18,24H,3-4,8-11,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyIGNCCEOMAQQKOI-UHFFFAOYSA-N
MW584.92 g/mol
LogP3.91
Rot. Bonds10

About CID 89164462

CID 89164462 (PubChem CID 89164462) has the molecular formula C31H34BClN6O3 and a molecular weight of 584.92 g/mol.

Molecular Properties

Compound NameCID 89164462
PubChem CID89164462
Molecular FormulaC31H34BClN6O3
Molecular Weight584.92 g/mol
Exact Mass584.25
IUPAC Name—
SMILES[B]c1cc(Cl)cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1
InChIInChI=1S/C31H34BClN6O3/c1-3-27-25(28(37-24-8-10-42-11-9-24)26-18-36-39(4-2)29(26)38-27)17-35-31(41)21-7-5-6-20(14-21)30(40)34-16-19-12-22(32)15-23(33)13-19/h5-7,12-15,18,24H,3-4,8-11,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyIGNCCEOMAQQKOI-UHFFFAOYSA-N
XLogP3.91
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.92
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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 89164411
CID 89164411
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
CID 89164454
CID 89164454
CID 89164466
CID 89164466
CID 89164319
CID 89164319
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
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
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
1-N-[(3-bromo-4-chlorophenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;1-N-[[4-chloro-3-(3-formylphenyl)phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide
CID 161095432
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
CID 25065398

Frequently Asked Questions

What is the IUPAC name of CID 89164462?
The IUPAC name of CID 89164462 (CID 89164462) is not available.
What is the SMILES notation for CID 89164462?
The canonical SMILES for CID 89164462 is [B]c1cc(Cl)cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)c1.
What is the InChIKey of CID 89164462?
The InChIKey is IGNCCEOMAQQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BClN6O3/c1-3-27-25(28(37-24-8-10-42-11-9-24)26-18-36-39(4-2)29(26)38-27)17-35-31(41)21-7-5-6-20(14-21)30(40)34-16-19-12-22(32)15-23(33)13-19/h5-7,12-15,18,24H,3-4,8-11,16-17H2,1-2H3,(H,34,40)(H,35,41)(H,37,38).
What are the key properties of CID 89164462?
CID 89164462 has a molecular weight of 584.92 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164462 is sourced from PubChem (CID 89164462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).