N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide

C30H27FN6O4S — CID 90667458

IUPACN-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cc1
InChIInChI=1S/C30H27FN6O4S/c1-3-4-5-10-27(38)33-22-15-11-20(12-16-22)28(39)21-13-17-23(18-14-21)34-30-32-19-24(31)29(36-30)35-25-8-6-7-9-26(25)37-42(2,40)41/h1,6-9,11-19,37H,4-5,10H2,2H3,(H,33,38)(H2,32,34,35,36)
InChIKeyDGEWUSNDDNEYDE-UHFFFAOYSA-N
MW586.65 g/mol
LogP5.45
Rot. Bonds12

About N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide

N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide (PubChem CID 90667458) has the molecular formula C30H27FN6O4S and a molecular weight of 586.65 g/mol. Its IUPAC name is N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide.

Molecular Properties

Compound NameN-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
PubChem CID90667458
Molecular FormulaC30H27FN6O4S
Molecular Weight586.65 g/mol
Exact Mass586.18
IUPAC NameN-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cc1
InChIInChI=1S/C30H27FN6O4S/c1-3-4-5-10-27(38)33-22-15-11-20(12-16-22)28(39)21-13-17-23(18-14-21)34-30-32-19-24(31)29(36-30)35-25-8-6-7-9-26(25)37-42(2,40)41/h1,6-9,11-19,37H,4-5,10H2,2H3,(H,33,38)(H2,32,34,35,36)
InChIKeyDGEWUSNDDNEYDE-UHFFFAOYSA-N
XLogP5.45
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide with MolForge

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Related Compounds

Defactinib
CID 25117126
Urea deriv. 21
CID 5329827
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11713267
US10450297, Example 53
CID 57584626
N-[3-(2-anilino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 70683521
N-[2-[3-(ethenylsulfonylamino)anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556633
US10450297, Example 320
CID 25117124
US10450297, Example 322
CID 25117125
US10450297, Example 99
CID 25174643
US10450297, Example 240
CID 57584466
US10450297, Example 107
CID 57584477
US10450297, Example 316
CID 57584485

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide?
The IUPAC name of N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide (CID 90667458) is N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide.
What is the SMILES notation for N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide?
The canonical SMILES for N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide is C#CCCCC(=O)Nc1ccc(C(=O)c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide?
The InChIKey is DGEWUSNDDNEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4S/c1-3-4-5-10-27(38)33-22-15-11-20(12-16-22)28(39)21-13-17-23(18-14-21)34-30-32-19-24(31)29(36-30)35-25-8-6-7-9-26(25)37-42(2,40)41/h1,6-9,11-19,37H,4-5,10H2,2H3,(H,33,38)(H2,32,34,35,36).
What are the key properties of N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide?
N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide has a molecular weight of 586.65 g/mol, XLogP of 5.45, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide is sourced from PubChem (CID 90667458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).