CID 163920966

C25H21BFN5O4- — CID 163920966

IUPAC—
SMILES[B-]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1
InChIInChI=1S/C25H21BFN5O4/c1-13(33)28-15-4-3-5-17(11-15)31-23-22(24(35)32(25(31)36)16-7-8-16)20(12-21(34)30(23)2)29-19-9-6-14(26)10-18(19)27/h3-6,9-12,16,29H,7-8H2,1-2H3,(H,28,33)/q-1
InChIKeyVODTUCPCDGLBPP-UHFFFAOYSA-N
MW485.28 g/mol
LogP1.82
Rot. Bonds5

About CID 163920966

CID 163920966 (PubChem CID 163920966) has the molecular formula C25H21BFN5O4- and a molecular weight of 485.28 g/mol.

Molecular Properties

Compound NameCID 163920966
PubChem CID163920966
Molecular FormulaC25H21BFN5O4-
Molecular Weight485.28 g/mol
Exact Mass485.17
IUPAC Name—
SMILES[B-]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1
InChIInChI=1S/C25H21BFN5O4/c1-13(33)28-15-4-3-5-17(11-15)31-23-22(24(35)32(25(31)36)16-7-8-16)20(12-21(34)30(23)2)29-19-9-6-14(26)10-18(19)27/h3-6,9-12,16,29H,7-8H2,1-2H3,(H,28,33)/q-1
InChIKeyVODTUCPCDGLBPP-UHFFFAOYSA-N
XLogP1.82
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 2785962
5-Anilino-8-methyl-1,3-diphenyl-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-2,4,7-trione
CID 2785886
Trametiglue
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N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxo-8,8a-dihydropyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
CID 172466995
6-amino-N-[3-[3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]phenyl]hexanamide;2,2,2-trifluoroacetic acid
CID 177645047
Jtp-70902
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Deiodo Trametinib
CID 59717112
N-[3-[[3-Cyclopropyl-1-(2-fluoro-4-iodophenyl)-1,2,3,4,7,8-hexahydro-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide
CID 59717354
6-cyclohexyl-1-(4-fluorophenyl)-2-hydroxy-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 7678105
3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717418

Frequently Asked Questions

What is the IUPAC name of CID 163920966?
The IUPAC name of CID 163920966 (CID 163920966) is not available.
What is the SMILES notation for CID 163920966?
The canonical SMILES for CID 163920966 is [B-]c1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NC(C)=O)c2)c(F)c1.
What is the InChIKey of CID 163920966?
The InChIKey is VODTUCPCDGLBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BFN5O4/c1-13(33)28-15-4-3-5-17(11-15)31-23-22(24(35)32(25(31)36)16-7-8-16)20(12-21(34)30(23)2)29-19-9-6-14(26)10-18(19)27/h3-6,9-12,16,29H,7-8H2,1-2H3,(H,28,33)/q-1.
What are the key properties of CID 163920966?
CID 163920966 has a molecular weight of 485.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163920966 is sourced from PubChem (CID 163920966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).