[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide

C21H23FN6O4S2 — CID 66910144

IUPAC[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
SMILESNS(=O)(=O)C=C1C=CC=C(Nc2ncc(F)c(NC3=CC=CC(=CS(=O)(=O)NC4CC4)C3)n2)C1
InChIInChI=1S/C21H23FN6O4S2/c22-19-11-24-21(26-18-6-1-3-14(9-18)12-33(23,29)30)27-20(19)25-17-5-2-4-15(10-17)13-34(31,32)28-16-7-8-16/h1-6,11-13,16,28H,7-10H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyLAKFBJJJXFYXAO-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.27
Rot. Bonds8

About [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide

[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide (PubChem CID 66910144) has the molecular formula C21H23FN6O4S2 and a molecular weight of 506.59 g/mol. Its IUPAC name is [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide.

Molecular Properties

Compound Name[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
PubChem CID66910144
Molecular FormulaC21H23FN6O4S2
Molecular Weight506.59 g/mol
Exact Mass506.12
IUPAC Name[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
SMILESNS(=O)(=O)C=C1C=CC=C(Nc2ncc(F)c(NC3=CC=CC(=CS(=O)(=O)NC4CC4)C3)n2)C1
InChIInChI=1S/C21H23FN6O4S2/c22-19-11-24-21(26-18-6-1-3-14(9-18)12-33(23,29)30)27-20(19)25-17-5-2-4-15(10-17)13-34(31,32)28-16-7-8-16/h1-6,11-13,16,28H,7-10H2,(H2,23,29,30)(H2,24,25,26,27)
InChIKeyLAKFBJJJXFYXAO-UHFFFAOYSA-N
XLogP2.27
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-[5-[[5-fluoro-4-[[(5Z)-5-(methylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 66910163
[5-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 68955137
3-[[4-[[5-(dimethylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262680
3-[[4-[[3-(cyclopropylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262825
2-[[5-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methoxy]-N-methylacetamide
CID 151399515
(E)-[3-[[4-(4-chloro-3-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide
CID 25065536
N-cyclopropyl-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80931605
2-N-(4-amino-5H-chromen-6-yl)-4-N-(3,5-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 66557088
3-[[4-[[3-(dimethylsulfamoylmethylidene)cyclohexa-1,5-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262679
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[4-(cyclopropylamino)-5-fluoropyrimidin-2-yl]amino]benzaldehyde
CID 87314057
4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 80931720

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The IUPAC name of [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide (CID 66910144) is [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide.
What is the SMILES notation for [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The canonical SMILES for [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide is NS(=O)(=O)C=C1C=CC=C(Nc2ncc(F)c(NC3=CC=CC(=CS(=O)(=O)NC4CC4)C3)n2)C1.
What is the InChIKey of [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
The InChIKey is LAKFBJJJXFYXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O4S2/c22-19-11-24-21(26-18-6-1-3-14(9-18)12-33(23,29)30)27-20(19)25-17-5-2-4-15(10-17)13-34(31,32)28-16-7-8-16/h1-6,11-13,16,28H,7-10H2,(H2,23,29,30)(H2,24,25,26,27).
What are the key properties of [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide?
[5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[[5-(cyclopropylsulfamoylmethylidene)cyclohexa-1,3-dien-1-yl]amino]-5-fluoropyrimidin-2-yl]amino]cyclohexa-2,4-dien-1-ylidene]methanesulfonamide is sourced from PubChem (CID 66910144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).