4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide

C25H28FN7O3S — CID 175741945

IUPAC4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)c(F)c2)n1
InChIInChI=1S/C25H28FN7O3S/c1-17-13-19(16-27)14-18(2)24(17)36-23-7-8-28-25(30-23)29-20-5-6-22(21(26)15-20)32-9-11-33(12-10-32)37(34,35)31(3)4/h5-8,13-15H,9-12H2,1-4H3,(H,28,29,30)
InChIKeyFRRPNJSYFSOBFP-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.57
Rot. Bonds7

About 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 175741945) has the molecular formula C25H28FN7O3S and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID175741945
Molecular FormulaC25H28FN7O3S
Molecular Weight525.61 g/mol
Exact Mass525.20
IUPAC Name4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)c(F)c2)n1
InChIInChI=1S/C25H28FN7O3S/c1-17-13-19(16-27)14-18(2)24(17)36-23-7-8-28-25(30-23)29-20-5-6-22(21(26)15-20)32-9-11-33(12-10-32)37(34,35)31(3)4/h5-8,13-15H,9-12H2,1-4H3,(H,28,29,30)
InChIKeyFRRPNJSYFSOBFP-UHFFFAOYSA-N
XLogP3.57
TPSA114.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 172852325
5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 175176125
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
CID 175181474
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 162651489
(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
CID 177371183
3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
CID 176513773
3,5-dimethyl-4-[2-[[1-(3-methylsulfonylphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxybenzonitrile
CID 52946428
4-[2-[[1-(3-chlorophenyl)piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 141205764
N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 141314550
4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 143876816
(2,5-dichlorophenyl) N-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-methylcarbamate
CID 154456312
2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
CID 164615706

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 175741945) is 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)c(F)c2)n1.
What is the InChIKey of 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is FRRPNJSYFSOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O3S/c1-17-13-19(16-27)14-18(2)24(17)36-23-7-8-28-25(30-23)29-20-5-6-22(21(26)15-20)32-9-11-33(12-10-32)37(34,35)31(3)4/h5-8,13-15H,9-12H2,1-4H3,(H,28,29,30).
What are the key properties of 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 525.61 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 175741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).