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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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).