CID 164806514

C21H26BN4O2 — CID 164806514

IUPAC—
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C21H26BN4O2/c1-13-11-23-26(2)20(13)16-7-9-17(10-8-16)24-21(28)19(25-22-12-27)18(14-3-4-14)15-5-6-15/h7-12,14-15,18-19,25H,3-6H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyMAEHZGXCXZCHPH-IBGZPJMESA-N
MW377.28 g/mol
LogP2.54
Rot. Bonds9

About CID 164806514

CID 164806514 (PubChem CID 164806514) has the molecular formula C21H26BN4O2 and a molecular weight of 377.28 g/mol.

Molecular Properties

Compound NameCID 164806514
PubChem CID164806514
Molecular FormulaC21H26BN4O2
Molecular Weight377.28 g/mol
Exact Mass377.21
IUPAC Name—
SMILESCc1cnn(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)C(C2CC2)C2CC2)cc1
InChIInChI=1S/C21H26BN4O2/c1-13-11-23-26(2)20(13)16-7-9-17(10-8-16)24-21(28)19(25-22-12-27)18(14-3-4-14)15-5-6-15/h7-12,14-15,18-19,25H,3-6H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyMAEHZGXCXZCHPH-IBGZPJMESA-N
XLogP2.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-hydroxyanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 154953646
tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152196
[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]-3-oxopropan-2-yl]carbamic acid
CID 154944157
(2S)-2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethylimidazol-4-yl)phenyl]propanamide
CID 154953624
N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 155101727
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 156779286
N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 162362278
N-[(2S)-1,1-dicyclopropyl-3-[4-[5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 156779226
1-[3-[4-(1,4-dimethylpyrazol-5-yl)anilino]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373259
tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
CID 175852947
2-amino-3,3-dicyclopropyl-N-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]propanamide
CID 167148891
tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175853056

Frequently Asked Questions

What is the IUPAC name of CID 164806514?
The IUPAC name of CID 164806514 (CID 164806514) is not available.
What is the SMILES notation for CID 164806514?
The canonical SMILES for CID 164806514 is Cc1cnn(C)c1-c1ccc(NC(=O)[C@@H](N[B]C=O)C(C2CC2)C2CC2)cc1.
What is the InChIKey of CID 164806514?
The InChIKey is MAEHZGXCXZCHPH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26BN4O2/c1-13-11-23-26(2)20(13)16-7-9-17(10-8-16)24-21(28)19(25-22-12-27)18(14-3-4-14)15-5-6-15/h7-12,14-15,18-19,25H,3-6H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of CID 164806514?
CID 164806514 has a molecular weight of 377.28 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164806514 is sourced from PubChem (CID 164806514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).