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

C17H20BrFN6O3S — CID 164771835

IUPAC2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)C1
InChIInChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-3-4-10(9-25)22-17-21-8-11(18)16(24-17)23-13-6-2-5-12(19)14(13)15(20)26/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,20,26)(H2,21,22,23,24)/t10-/m1/s1
InChIKeyUFEAKVXBGXRBOH-SNVBAGLBSA-N
MW487.36 g/mol
LogP2.06
Rot. Bonds6

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

2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 164771835) has the molecular formula C17H20BrFN6O3S and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID164771835
Molecular FormulaC17H20BrFN6O3S
Molecular Weight487.36 g/mol
Exact Mass486.05
IUPAC Name2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCS(=O)(=O)N1CCC[C@@H](Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)C1
InChIInChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-3-4-10(9-25)22-17-21-8-11(18)16(24-17)23-13-6-2-5-12(19)14(13)15(20)26/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,20,26)(H2,21,22,23,24)/t10-/m1/s1
InChIKeyUFEAKVXBGXRBOH-SNVBAGLBSA-N
XLogP2.06
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 52.06
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-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 164771835) is 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is CS(=O)(=O)N1CCC[C@@H](Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)C1.
What is the InChIKey of 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is UFEAKVXBGXRBOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-3-4-10(9-25)22-17-21-8-11(18)16(24-17)23-13-6-2-5-12(19)14(13)15(20)26/h2,5-6,8,10H,3-4,7,9H2,1H3,(H2,20,26)(H2,21,22,23,24)/t10-/m1/s1.
What are the key properties of 2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 487.36 g/mol, XLogP of 2.06, 6 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-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 164771835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).