1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H27N5O2 — CID 90435024

IUPAC1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C(=O)N3CCCC3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H27N5O2/c1-14-15(2)27(16(3)28)19-8-7-17(21(29)26-11-4-5-12-26)13-18(19)20(14)25-22-23-9-6-10-24-22/h6-10,13-15,20H,4-5,11-12H2,1-3H3,(H,23,24,25)/t14-,15-,20+/m0/s1
InChIKeyMQEXHBJIPOXXEB-AUSJPIAWSA-N
MW393.49 g/mol
LogP3.26
Rot. Bonds3

About 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 90435024) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID90435024
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(C(=O)N3CCCC3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H27N5O2/c1-14-15(2)27(16(3)28)19-8-7-17(21(29)26-11-4-5-12-26)13-18(19)20(14)25-22-23-9-6-10-24-22/h6-10,13-15,20H,4-5,11-12H2,1-3H3,(H,23,24,25)/t14-,15-,20+/m0/s1
InChIKeyMQEXHBJIPOXXEB-AUSJPIAWSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

(2S)-1-acetyl-2,3-dimethyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 163952821
1-[2,3-dimethyl-4-[(6-methyl-2-pyridinyl)amino]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123236683
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329
(2S,3R,4R)-1-acetyl-4-[(5-fluoro-2-pyridinyl)amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131745662
formic acid;1-[(2S,4R)-2-methyl-4-(pyridin-2-ylamino)-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71468645
4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-1-methylpiperazin-2-one
CID 118660483
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2-hydroxy-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 118674131
(2S,3R,4R)-1-acetyl-4-[[3-(hydroxymethyl)-2-pyridinyl]amino]-2,3-dimethyl-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 139326244
1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660141
1-[2-methyl-6-[4-(morpholine-4-carbonyl)phenyl]-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 78077976
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-(3-fluoroanilino)-3-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 118660313

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 90435024) is 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(C(=O)N3CCCC3)cc2[C@H](Nc2ncccn2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MQEXHBJIPOXXEB-AUSJPIAWSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-15(2)27(16(3)28)19-8-7-17(21(29)26-11-4-5-12-26)13-18(19)20(14)25-22-23-9-6-10-24-22/h6-10,13-15,20H,4-5,11-12H2,1-3H3,(H,23,24,25)/t14-,15-,20+/m0/s1.
What are the key properties of 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 393.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4R)-2,3-dimethyl-4-(pyrimidin-2-ylamino)-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 90435024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).