CID 178120173

C22H25BFN5O3 — CID 178120173

IUPAC—
SMILES[B]C(=O)c1cc(C)c(Nc2ncc(N(C)C)c(N(C=O)C3CC4(CC(O)C4)C3)n2)cc1F
InChIInChI=1S/C22H25BFN5O3/c1-12-4-15(19(23)32)16(24)5-17(12)26-21-25-10-18(28(2)3)20(27-21)29(11-30)13-6-22(7-13)8-14(31)9-22/h4-5,10-11,13-14,31H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyDGIUZTNXKFGPFZ-UHFFFAOYSA-N
MW437.28 g/mol
LogP2.31
Rot. Bonds7

About CID 178120173

CID 178120173 (PubChem CID 178120173) has the molecular formula C22H25BFN5O3 and a molecular weight of 437.28 g/mol.

Molecular Properties

Compound NameCID 178120173
PubChem CID178120173
Molecular FormulaC22H25BFN5O3
Molecular Weight437.28 g/mol
Exact Mass437.20
IUPAC Name—
SMILES[B]C(=O)c1cc(C)c(Nc2ncc(N(C)C)c(N(C=O)C3CC4(CC(O)C4)C3)n2)cc1F
InChIInChI=1S/C22H25BFN5O3/c1-12-4-15(19(23)32)16(24)5-17(12)26-21-25-10-18(28(2)3)20(27-21)29(11-30)13-6-22(7-13)8-14(31)9-22/h4-5,10-11,13-14,31H,6-9H2,1-3H3,(H,25,26,27)
InChIKeyDGIUZTNXKFGPFZ-UHFFFAOYSA-N
XLogP2.31
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(dimethylamino)-4-[formyl-(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177338710
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
CID 177344187
4-[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 178120166
4-[[4-[4-cyanobutyl(formyl)amino]-5-(dimethylamino)pyrimidin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344203
N-[2-chloro-5-(dimethylamino)pyrimidin-4-yl]-N-(2-oxaspiro[3.3]heptan-6-yl)formamide
CID 167181328
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
N-[5-methyl-2-[[4-methyl-6-(methylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide
CID 167181375
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700

Frequently Asked Questions

What is the IUPAC name of CID 178120173?
The IUPAC name of CID 178120173 (CID 178120173) is not available.
What is the SMILES notation for CID 178120173?
The canonical SMILES for CID 178120173 is [B]C(=O)c1cc(C)c(Nc2ncc(N(C)C)c(N(C=O)C3CC4(CC(O)C4)C3)n2)cc1F.
What is the InChIKey of CID 178120173?
The InChIKey is DGIUZTNXKFGPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFN5O3/c1-12-4-15(19(23)32)16(24)5-17(12)26-21-25-10-18(28(2)3)20(27-21)29(11-30)13-6-22(7-13)8-14(31)9-22/h4-5,10-11,13-14,31H,6-9H2,1-3H3,(H,25,26,27).
What are the key properties of CID 178120173?
CID 178120173 has a molecular weight of 437.28 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178120173 is sourced from PubChem (CID 178120173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).