(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C22H28FN5O3 — CID 90435243

IUPAC(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ncc(F)c(C)n2)c2cc(C(=O)NCCO)ccc2N1C(C)=O
InChIInChI=1S/C22H28FN5O3/c1-5-18-12(2)20(27-22-25-11-17(23)13(3)26-22)16-10-15(21(31)24-8-9-29)6-7-19(16)28(18)14(4)30/h6-7,10-12,18,20,29H,5,8-9H2,1-4H3,(H,24,31)(H,25,26,27)/t12-,18-,20+/m0/s1
InChIKeyPNVGQCXTKRAAKF-FOPRYUNUSA-N
MW429.50 g/mol
LogP2.58
Rot. Bonds6

About (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 90435243) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID90435243
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC[C@H]1[C@H](C)[C@@H](Nc2ncc(F)c(C)n2)c2cc(C(=O)NCCO)ccc2N1C(C)=O
InChIInChI=1S/C22H28FN5O3/c1-5-18-12(2)20(27-22-25-11-17(23)13(3)26-22)16-10-15(21(31)24-8-9-29)6-7-19(16)28(18)14(4)30/h6-7,10-12,18,20,29H,5,8-9H2,1-4H3,(H,24,31)(H,25,26,27)/t12-,18-,20+/m0/s1
InChIKeyPNVGQCXTKRAAKF-FOPRYUNUSA-N
XLogP2.58
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Related Compounds

1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123712694
1-acetyl-2-cyclopropyl-4-[(5-fluoro-6-methyl-2-pyridinyl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123598655
1-acetyl-N,2-diethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660258
(2S,3R)-1-acetyl-N-(2-cyanoethyl)-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 130191341
(2S,3R,4R)-1-acetyl-N-(2-cyanoethyl)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 90435256
1-acetyl-2-ethyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-piperidin-4-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660082
1-[(2S,3R,4R)-2-ethyl-6-fluoro-3-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130191337
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
1-[2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-piperazin-1-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 144701654
1-[(2S,3R,4R)-2-ethyl-3-methyl-4-[(5-methylpyrazin-2-yl)amino]-6-morpholin-4-yl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 85472797
(2S,3R,4R)-1-acetyl-N-(2-aminoethyl)-4-[(5-cyano-2-pyridinyl)amino]-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167346417
(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 163952821

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 90435243) is (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC[C@H]1[C@H](C)[C@@H](Nc2ncc(F)c(C)n2)c2cc(C(=O)NCCO)ccc2N1C(C)=O.
What is the InChIKey of (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is PNVGQCXTKRAAKF-FOPRYUNUSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-5-18-12(2)20(27-22-25-11-17(23)13(3)26-22)16-10-15(21(31)24-8-9-29)6-7-19(16)28(18)14(4)30/h6-7,10-12,18,20,29H,5,8-9H2,1-4H3,(H,24,31)(H,25,26,27)/t12-,18-,20+/m0/s1.
What are the key properties of (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
(2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-acetyl-2-ethyl-4-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 90435243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).