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

C17H20BrFN6O3S — CID 91800663

IUPAC2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1
InChIInChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-5-10(6-8-25)22-17-21-9-11(18)16(24-17)23-13-4-2-3-12(19)14(13)15(20)26/h2-4,9-10H,5-8H2,1H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyWYMXMVOAIHZIFF-UHFFFAOYSA-N
MW487.36 g/mol
LogP2.06
Rot. Bonds6

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

2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 91800663) has the molecular formula C17H20BrFN6O3S and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
PubChem CID91800663
Molecular FormulaC17H20BrFN6O3S
Molecular Weight487.36 g/mol
Exact Mass486.05
IUPAC Name2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide
SMILESCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1
InChIInChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-5-10(6-8-25)22-17-21-9-11(18)16(24-17)23-13-4-2-3-12(19)14(13)15(20)26/h2-4,9-10H,5-8H2,1H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyWYMXMVOAIHZIFF-UHFFFAOYSA-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

Analyze 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide with MolForge

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Related Compounds

[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl)amino]-N-methylpyridine-3-carboxamide
CID 118473558
N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526249
US10450297, Example 53
CID 57584626
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
4-(2-Carbamoylanilino)-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 154701267
4-(2-carbamoylanilino)-N-methyl-6-(pyrimidin-2-ylamino)pyridine-3-carboxamide
CID 118473488
N-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]methanesulfonamide
CID 118687444
4-(2-carbamoylanilino)-N-ethyl-6-[(5-fluoro-2-pyridinyl)amino]pyridine-3-carboxamide
CID 121284861
2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 132576333
3-[[5-bromo-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
CID 163209612

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The IUPAC name of 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 91800663) is 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The canonical SMILES for 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1.
What is the InChIKey of 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
The InChIKey is WYMXMVOAIHZIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN6O3S/c1-29(27,28)25-7-5-10(6-8-25)22-17-21-9-11(18)16(24-17)23-13-4-2-3-12(19)14(13)15(20)26/h2-4,9-10H,5-8H2,1H3,(H2,20,26)(H2,21,22,23,24).
What are the key properties of 2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide?
2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-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-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 91800663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).