CID 163377370

C28H19B5FN7O2 — CID 163377370

IUPAC—
SMILES[B]C([B])=C(C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1)C([B])([B])[B]
InChIInChI=1S/C28H19B5FN7O2/c1-13-9-10-36-27(39-13)43-18-8-5-15(11-17(18)34)19-20-24(35)37-12-38-25(20)41(2)22(19)14-3-6-16(7-4-14)40-26(42)21(23(29)30)28(31,32)33/h3-12H,1-2H3,(H,40,42)(H2,35,37,38)
InChIKeyQOQJPPOPKIREKS-UHFFFAOYSA-N
MW558.57 g/mol
LogP2.98
Rot. Bonds7

About CID 163377370

CID 163377370 (PubChem CID 163377370) has the molecular formula C28H19B5FN7O2 and a molecular weight of 558.57 g/mol.

Molecular Properties

Compound NameCID 163377370
PubChem CID163377370
Molecular FormulaC28H19B5FN7O2
Molecular Weight558.57 g/mol
Exact Mass559.20
IUPAC Name—
SMILES[B]C([B])=C(C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1)C([B])([B])[B]
InChIInChI=1S/C28H19B5FN7O2/c1-13-9-10-36-27(39-13)43-18-8-5-15(11-17(18)34)19-20-24(35)37-12-38-25(20)41(2)22(19)14-3-6-16(7-4-14)40-26(42)21(23(29)30)28(31,32)33/h3-12H,1-2H3,(H,40,42)(H2,35,37,38)
InChIKeyQOQJPPOPKIREKS-UHFFFAOYSA-N
XLogP2.98
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-5-[3-chloro-5-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-cyclopropylprop-2-enamide
CID 172624600
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
N-[4-[4-amino-5-[2-[[3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-methyl-2-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-1-yl]methyl]-1H-pyrazol-2-ium-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155722892
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]but-2-ynamide
CID 167248050
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]-2-cyanoprop-2-enamide
CID 167248013
N-[6-[4-amino-5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-5-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 155309424
N-[4-[6-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]-3-methylphenyl]-2-methylprop-2-enamide
CID 167247665
N-[4-[4-methoxy-5-[3-methoxy-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 171617403
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 165091888
N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
CID 155309475
N-[4-[4-amino-5-[3-cyano-4-(5-fluoropyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310188

Frequently Asked Questions

What is the IUPAC name of CID 163377370?
The IUPAC name of CID 163377370 (CID 163377370) is not available.
What is the SMILES notation for CID 163377370?
The canonical SMILES for CID 163377370 is [B]C([B])=C(C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1)C([B])([B])[B].
What is the InChIKey of CID 163377370?
The InChIKey is QOQJPPOPKIREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19B5FN7O2/c1-13-9-10-36-27(39-13)43-18-8-5-15(11-17(18)34)19-20-24(35)37-12-38-25(20)41(2)22(19)14-3-6-16(7-4-14)40-26(42)21(23(29)30)28(31,32)33/h3-12H,1-2H3,(H,40,42)(H2,35,37,38).
What are the key properties of CID 163377370?
CID 163377370 has a molecular weight of 558.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163377370 is sourced from PubChem (CID 163377370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).