CID 89164411

C32H37BN6O4 — CID 89164411

IUPAC—
SMILES[B]c1cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1OC
InChIInChI=1S/C32H37BN6O4/c1-4-27-24(29(37-23-11-13-43-14-12-23)25-19-36-39(5-2)30(25)38-27)18-35-32(41)22-8-6-7-21(16-22)31(40)34-17-20-9-10-28(42-3)26(33)15-20/h6-10,15-16,19,23H,4-5,11-14,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyWONJYJGUHBMORK-UHFFFAOYSA-N
MW580.50 g/mol
LogP3.27
Rot. Bonds11

About CID 89164411

CID 89164411 (PubChem CID 89164411) has the molecular formula C32H37BN6O4 and a molecular weight of 580.50 g/mol.

Molecular Properties

Compound NameCID 89164411
PubChem CID89164411
Molecular FormulaC32H37BN6O4
Molecular Weight580.50 g/mol
Exact Mass580.30
IUPAC Name—
SMILES[B]c1cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1OC
InChIInChI=1S/C32H37BN6O4/c1-4-27-24(29(37-23-11-13-43-14-12-23)25-19-36-39(5-2)30(25)38-27)18-35-32(41)22-8-6-7-21(16-22)31(40)34-17-20-9-10-28(42-3)26(33)15-20/h6-10,15-16,19,23H,4-5,11-14,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38)
InChIKeyWONJYJGUHBMORK-UHFFFAOYSA-N
XLogP3.27
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 89164331
CID 89164331
CID 89164462
CID 89164462
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
CID 89164466
CID 89164466
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
CID 89164454
CID 89164454
CID 89164042
CID 89164042
CID 89164450
CID 89164450
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006361
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
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
CID 67006315
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407

Frequently Asked Questions

What is the IUPAC name of CID 89164411?
The IUPAC name of CID 89164411 (CID 89164411) is not available.
What is the SMILES notation for CID 89164411?
The canonical SMILES for CID 89164411 is [B]c1cc(CNC(=O)c2cccc(C(=O)NCc3c(CC)nc4c(cnn4CC)c3NC3CCOCC3)c2)ccc1OC.
What is the InChIKey of CID 89164411?
The InChIKey is WONJYJGUHBMORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BN6O4/c1-4-27-24(29(37-23-11-13-43-14-12-23)25-19-36-39(5-2)30(25)38-27)18-35-32(41)22-8-6-7-21(16-22)31(40)34-17-20-9-10-28(42-3)26(33)15-20/h6-10,15-16,19,23H,4-5,11-14,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38).
What are the key properties of CID 89164411?
CID 89164411 has a molecular weight of 580.50 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164411 is sourced from PubChem (CID 89164411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).