2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C23H24ClF3N6O4 — CID 135137636

IUPAC2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(O)(C(F)(F)F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF3N6O4/c1-28-18(34)12-37-17-10-13-9-14(3-4-16(13)32(2)20(17)35)30-19-15(24)11-29-21(31-19)33-7-5-22(36,6-8-33)23(25,26)27/h3-4,9-11,36H,5-8,12H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyLUVHVZZVLQEQSZ-UHFFFAOYSA-N
MW540.93 g/mol
LogP2.74
Rot. Bonds6

About 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 135137636) has the molecular formula C23H24ClF3N6O4 and a molecular weight of 540.93 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
PubChem CID135137636
Molecular FormulaC23H24ClF3N6O4
Molecular Weight540.93 g/mol
Exact Mass540.15
IUPAC Name2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc2cc(Nc3nc(N4CCC(O)(C(F)(F)F)CC4)ncc3Cl)ccc2n(C)c1=O
InChIInChI=1S/C23H24ClF3N6O4/c1-28-18(34)12-37-17-10-13-9-14(3-4-16(13)32(2)20(17)35)30-19-15(24)11-29-21(31-19)33-7-5-22(36,6-8-33)23(25,26)27/h3-4,9-11,36H,5-8,12H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyLUVHVZZVLQEQSZ-UHFFFAOYSA-N
XLogP2.74
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.93
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Cct373566
CID 146189160
BI-3802
CID 131632978
N-[4-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475611
N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475754
N-[3-[[[5-chloro-2-(2-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475643
N-[3-[[[5-chloro-2-(3,5-difluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475649
N-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475650
N-[3-[[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475705
US20230287003, Example 12r
CID 146188911
(2S)-10-[[5-chloro-2-[(3S,5R)-3-hydroxy-5-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146189161
(2S)-10-[[5-chloro-2-[(3R)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146191448
(2S)-10-[[5-chloro-2-[(3S)-4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146191449

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 135137636) is 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(O)(C(F)(F)F)CC4)ncc3Cl)ccc2n(C)c1=O.
What is the InChIKey of 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
The InChIKey is LUVHVZZVLQEQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N6O4/c1-28-18(34)12-37-17-10-13-9-14(3-4-16(13)32(2)20(17)35)30-19-15(24)11-29-21(31-19)33-7-5-22(36,6-8-33)23(25,26)27/h3-4,9-11,36H,5-8,12H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?
2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 540.93 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 135137636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).