CID 174046326

C27H19BFN7O — CID 174046326

IUPAC—
SMILES[B]C#Cc1cc2c(cn1)-c1c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n1CCC2
InChIInChI=1S/C27H19BFN7O/c1-15-7-9-31-27(35-15)37-21-5-4-17(12-20(21)29)22-23-25(30)33-14-34-26(23)36-10-2-3-16-11-18(6-8-28)32-13-19(16)24(22)36/h4-5,7,9,11-14H,2-3,10H2,1H3,(H2,30,33,34)
InChIKeySSKVAKPNOQEZGG-UHFFFAOYSA-N
MW487.31 g/mol
LogP4.20
Rot. Bonds3

About CID 174046326

CID 174046326 (PubChem CID 174046326) has the molecular formula C27H19BFN7O and a molecular weight of 487.31 g/mol.

Molecular Properties

Compound NameCID 174046326
PubChem CID174046326
Molecular FormulaC27H19BFN7O
Molecular Weight487.31 g/mol
Exact Mass487.17
IUPAC Name—
SMILES[B]C#Cc1cc2c(cn1)-c1c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n1CCC2
InChIInChI=1S/C27H19BFN7O/c1-15-7-9-31-27(35-15)37-21-5-4-17(12-20(21)29)22-23-25(30)33-14-34-26(23)36-10-2-3-16-11-18(6-8-28)32-13-19(16)24(22)36/h4-5,7,9,11-14H,2-3,10H2,1H3,(H2,30,33,34)
InChIKeySSKVAKPNOQEZGG-UHFFFAOYSA-N
XLogP4.20
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163377360
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[2-methoxy-4-(methylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155723035
5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155310034
6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
CID 169284316
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 175980527
1-[3-[6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-11-yl]piperidin-1-yl]prop-2-en-1-one
CID 176551002
6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
CID 165391582
CID 163377370
CID 163377370
methyl 3-[5-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-chloro-4-pyridinyl]propanoate
CID 155722910
6-amino-8-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-11-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-12-one
CID 176551001
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]furo[2,3-d]pyrimidin-4-amine
CID 155310225
1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidin-6-yl]-3-methylphenyl]-3-methylidenepyrrolidin-2-one
CID 155310105

Frequently Asked Questions

What is the IUPAC name of CID 174046326?
The IUPAC name of CID 174046326 (CID 174046326) is not available.
What is the SMILES notation for CID 174046326?
The canonical SMILES for CID 174046326 is [B]C#Cc1cc2c(cn1)-c1c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n1CCC2.
What is the InChIKey of CID 174046326?
The InChIKey is SSKVAKPNOQEZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BFN7O/c1-15-7-9-31-27(35-15)37-21-5-4-17(12-20(21)29)22-23-25(30)33-14-34-26(23)36-10-2-3-16-11-18(6-8-28)32-13-19(16)24(22)36/h4-5,7,9,11-14H,2-3,10H2,1H3,(H2,30,33,34).
What are the key properties of CID 174046326?
CID 174046326 has a molecular weight of 487.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174046326 is sourced from PubChem (CID 174046326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).