4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H32F2N6O9S — CID 175753471

IUPAC4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(N)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H24F2N6O2S.C6H8O7/c1-12(24)15-3-6-25-20-16(15)9-13(10-17(20)22)19-18(23)11-26-21(28-19)27-14-4-7-29(8-5-14)32(2,30)31;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6,9-12,14H,4-5,7-8,24H2,1-2H3,(H,26,27,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXEZDYCLLNQHCDR-UHFFFAOYSA-N
MW654.65 g/mol
LogP1.58
Rot. Bonds10

About 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175753471) has the molecular formula C27H32F2N6O9S and a molecular weight of 654.65 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175753471
Molecular FormulaC27H32F2N6O9S
Molecular Weight654.65 g/mol
Exact Mass654.19
IUPAC Name4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCC(N)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H24F2N6O2S.C6H8O7/c1-12(24)15-3-6-25-20-16(15)9-13(10-17(20)22)19-18(23)11-26-21(28-19)27-14-4-7-29(8-5-14)32(2,30)31;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6,9-12,14H,4-5,7-8,24H2,1-2H3,(H,26,27,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXEZDYCLLNQHCDR-UHFFFAOYSA-N
XLogP1.58
TPSA246.23 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-fluoropyrimidin-2-amine
CID 164570396
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 164570350
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362
5-fluoro-4-(8-fluoroquinolin-6-yl)-N-(1-methylsulfonylazetidin-3-yl)pyrimidin-2-amine
CID 164570419
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 170319612
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
5-fluoro-4-[8-fluoro-4-(nitrosomethyl)quinolin-6-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 164570334

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175753471) is 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CC(N)c1ccnc2c(F)cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3F)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XEZDYCLLNQHCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O2S.C6H8O7/c1-12(24)15-3-6-25-20-16(15)9-13(10-17(20)22)19-18(23)11-26-21(28-19)27-14-4-7-29(8-5-14)32(2,30)31;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,6,9-12,14H,4-5,7-8,24H2,1-2H3,(H,26,27,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 654.65 g/mol, XLogP of 1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-8-fluoroquinolin-6-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175753471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).