N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

C26H24F3N5O2S2 — CID 163510644

IUPACN-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(N(C)C)sc3-c3ccnc(CC4CC4)n3)c2F)c1F
InChIInChI=1S/C26H24F3N5O2S2/c1-14-7-10-17(27)25(21(14)28)38(35,36)33-18-6-4-5-16(22(18)29)23-24(37-26(32-23)34(2)3)19-11-12-30-20(31-19)13-15-8-9-15/h4-7,10-12,15,33H,8-9,13H2,1-3H3
InChIKeyDLLYTPMLMHDPCH-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.81
Rot. Bonds8

About N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 163510644) has the molecular formula C26H24F3N5O2S2 and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
PubChem CID163510644
Molecular FormulaC26H24F3N5O2S2
Molecular Weight559.64 g/mol
Exact Mass559.13
IUPAC NameN-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(N(C)C)sc3-c3ccnc(CC4CC4)n3)c2F)c1F
InChIInChI=1S/C26H24F3N5O2S2/c1-14-7-10-17(27)25(21(14)28)38(35,36)33-18-6-4-5-16(22(18)29)23-24(37-26(32-23)34(2)3)19-11-12-30-20(31-19)13-15-8-9-15/h4-7,10-12,15,33H,8-9,13H2,1-3H3
InChIKeyDLLYTPMLMHDPCH-UHFFFAOYSA-N
XLogP5.81
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927597
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]phenyl}-2,5-difluorobenzenesulfonamide
CID 57989722

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 163510644) is N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nc(N(C)C)sc3-c3ccnc(CC4CC4)n3)c2F)c1F.
What is the InChIKey of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
The InChIKey is DLLYTPMLMHDPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S2/c1-14-7-10-17(27)25(21(14)28)38(35,36)33-18-6-4-5-16(22(18)29)23-24(37-26(32-23)34(2)3)19-11-12-30-20(31-19)13-15-8-9-15/h4-7,10-12,15,33H,8-9,13H2,1-3H3.
What are the key properties of N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?
N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 559.64 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-4-yl]-2-(dimethylamino)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 163510644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).