2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C23H30BrFN6O3S — CID 155706072

IUPAC2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(N[C@@H]2CCCN(S(=O)(=O)C3CCCCCC3)C2)ncc1Br
InChIInChI=1S/C23H30BrFN6O3S/c24-17-13-27-23(30-22(17)29-19-11-5-10-18(25)20(19)21(26)32)28-15-7-6-12-31(14-15)35(33,34)16-8-3-1-2-4-9-16/h5,10-11,13,15-16H,1-4,6-9,12,14H2,(H2,26,32)(H2,27,28,29,30)/t15-/m1/s1
InChIKeyZYNZOWMLEZKYSY-OAHLLOKOSA-N
MW569.50 g/mol
LogP4.15
Rot. Bonds7

About 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 155706072) has the molecular formula C23H30BrFN6O3S and a molecular weight of 569.50 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID155706072
Molecular FormulaC23H30BrFN6O3S
Molecular Weight569.50 g/mol
Exact Mass568.13
IUPAC Name2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESNC(=O)c1c(F)cccc1Nc1nc(N[C@@H]2CCCN(S(=O)(=O)C3CCCCCC3)C2)ncc1Br
InChIInChI=1S/C23H30BrFN6O3S/c24-17-13-27-23(30-22(17)29-19-11-5-10-18(25)20(19)21(26)32)28-15-7-6-12-31(14-15)35(33,34)16-8-3-1-2-4-9-16/h5,10-11,13,15-16H,1-4,6-9,12,14H2,(H2,26,32)(H2,27,28,29,30)/t15-/m1/s1
InChIKeyZYNZOWMLEZKYSY-OAHLLOKOSA-N
XLogP4.15
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 164771835
2-[[5-bromo-2-[[1-[2-(3-cyclopentylpropanoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155706093
3-[[5-bromo-4-(2-carbamoyl-3-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonyl chloride
CID 175533419
2-[[5-bromo-2-[4-(cyanomethylsulfamoyl)anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 165416258
2-amino-6-fluorobenzamide;2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-6-fluorobenzamide;5-bromo-2,4-dichloropyrimidine
CID 164953429
2-[[5-bromo-2-[[1-[2-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyphenyl]pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155184701
2-[[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155168882
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-[[5-bromo-2-[4-[[(1S)-4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cycloheptyl]sulfamoyl]-3-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
CID 155184803
2-[[2-(4-benzylsulfanyl-2-methylanilino)-5-bromopyrimidin-4-yl]amino]-6-fluorobenzamide
CID 166118369
N-[2-[[5-chloro-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331211
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 155706072) is 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is NC(=O)c1c(F)cccc1Nc1nc(N[C@@H]2CCCN(S(=O)(=O)C3CCCCCC3)C2)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is ZYNZOWMLEZKYSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30BrFN6O3S/c24-17-13-27-23(30-22(17)29-19-11-5-10-18(25)20(19)21(26)32)28-15-7-6-12-31(14-15)35(33,34)16-8-3-1-2-4-9-16/h5,10-11,13,15-16H,1-4,6-9,12,14H2,(H2,26,32)(H2,27,28,29,30)/t15-/m1/s1.
What are the key properties of 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 569.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[[(3R)-1-cycloheptylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 155706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).