3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one

C27H27N7O2 — CID 137394563

IUPAC3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESC[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5ccccc5[nH]c4=O)[nH]c3c2)CCO1
InChIInChI=1S/C27H27N7O2/c1-16-15-34(12-13-36-16)18-8-9-21-22(14-18)32-26(31-21)23-24(30-17(2)25-28-10-5-11-29-25)19-6-3-4-7-20(19)33-27(23)35/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,31,32)(H2,30,33,35)/t16-,17+/m1/s1
InChIKeyHUALADHHEBNYIN-SJORKVTESA-N
MW481.56 g/mol
LogP4.26
Rot. Bonds5

About 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one

3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one (PubChem CID 137394563) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
PubChem CID137394563
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESC[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5ccccc5[nH]c4=O)[nH]c3c2)CCO1
InChIInChI=1S/C27H27N7O2/c1-16-15-34(12-13-36-16)18-8-9-21-22(14-18)32-26(31-21)23-24(30-17(2)25-28-10-5-11-29-25)19-6-3-4-7-20(19)33-27(23)35/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,31,32)(H2,30,33,35)/t16-,17+/m1/s1
InChIKeyHUALADHHEBNYIN-SJORKVTESA-N
XLogP4.26
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565
4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid
CID 137393967
3-(6-fluoro-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrimidin-2-ylethylamino)-1H-quinolin-2-one
CID 137394346
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrazin-2-ylethylamino)-1H-quinolin-2-one
CID 137393959
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588
3-(4-methyl-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394434
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-[[(1R)-1-pyrimidin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154698490
2-methyl-6-(6-morpholin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
CID 158276987
6-(4-fluoro-6-morpholin-4-yl-1H-benzimidazol-2-yl)-2-methyl-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
CID 162036010
2-methyl-6-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-7-(pyrimidin-2-ylmethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138662183
4-amino-3-[6-[2-[(dimethylamino)methyl]morpholin-4-yl]-1H-benzimidazol-2-yl]-5-fluoro-1H-quinolin-2-one
CID 136599725
2-ethyl-6-(6-morpholin-4-yl-3H-imidazo[4,5-c]pyridin-2-yl)-7-[[(1S)-1-pyrimidin-2-ylethyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one;sulfane
CID 160769082

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The IUPAC name of 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one (CID 137394563) is 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The canonical SMILES for 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is C[C@@H]1CN(c2ccc3nc(-c4c(N[C@@H](C)c5ncccn5)c5ccccc5[nH]c4=O)[nH]c3c2)CCO1.
What is the InChIKey of 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The InChIKey is HUALADHHEBNYIN-SJORKVTESA-N. The full InChI is InChI=1S/C27H27N7O2/c1-16-15-34(12-13-36-16)18-8-9-21-22(14-18)32-26(31-21)23-24(30-17(2)25-28-10-5-11-29-25)19-6-3-4-7-20(19)33-27(23)35/h3-11,14,16-17H,12-13,15H2,1-2H3,(H,31,32)(H2,30,33,35)/t16-,17+/m1/s1.
What are the key properties of 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one has a molecular weight of 481.56 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 137394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).