CID 87152874

C24H23BN4O4 — CID 87152874

IUPAC—
SMILES[B]c1cc(C(C)O)ccc1Oc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H23BN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31)
InChIKeyNXWJBSJBJZQQCE-UHFFFAOYSA-N
MW442.28 g/mol
LogP1.69
Rot. Bonds8

About CID 87152874

CID 87152874 (PubChem CID 87152874) has the molecular formula C24H23BN4O4 and a molecular weight of 442.28 g/mol.

Molecular Properties

Compound NameCID 87152874
PubChem CID87152874
Molecular FormulaC24H23BN4O4
Molecular Weight442.28 g/mol
Exact Mass442.18
IUPAC Name—
SMILES[B]c1cc(C(C)O)ccc1Oc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1
InChIInChI=1S/C24H23BN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31)
InChIKeyNXWJBSJBJZQQCE-UHFFFAOYSA-N
XLogP1.69
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[4-[2-bromo-4-(1-hydroxyethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 71024524
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854465
N-[1-[[4-(2-amino-4-methylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 89198786
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
N-[1-[[4-[4-chloro-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792381
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
N-[1-[[3-chloro-5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 70854450
N-[1-[[4-(4-carbamoylphenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232411
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
N-[1-[[4-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]-1-methylimidazole-2-carboxamide
CID 66792170

Frequently Asked Questions

What is the IUPAC name of CID 87152874?
The IUPAC name of CID 87152874 (CID 87152874) is not available.
What is the SMILES notation for CID 87152874?
The canonical SMILES for CID 87152874 is [B]c1cc(C(C)O)ccc1Oc1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1.
What is the InChIKey of CID 87152874?
The InChIKey is NXWJBSJBJZQQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN4O4/c1-15(30)17-4-7-21(20(25)10-17)33-19-5-2-16(3-6-19)11-28-23(32)24(8-9-24)29-22(31)18-12-26-14-27-13-18/h2-7,10,12-15,30H,8-9,11H2,1H3,(H,28,32)(H,29,31).
What are the key properties of CID 87152874?
CID 87152874 has a molecular weight of 442.28 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87152874 is sourced from PubChem (CID 87152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).