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

C28H29N7O2 — CID 137394565

IUPAC3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESC[C@H](Nc1c(-c2nc3ccc(N4C[C@H](C)O[C@@H](C)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ncccn1
InChIInChI=1S/C28H29N7O2/c1-16-14-35(15-17(2)37-16)19-9-10-22-23(13-19)33-27(32-22)24-25(31-18(3)26-29-11-6-12-30-26)20-7-4-5-8-21(20)34-28(24)36/h4-13,16-18H,14-15H2,1-3H3,(H,32,33)(H2,31,34,36)/t16-,17-,18-/m0/s1
InChIKeyZZKORONYLRXTBY-BZSNNMDCSA-N
MW495.59 g/mol
LogP4.65
Rot. Bonds5

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

3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one (PubChem CID 137394565) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
PubChem CID137394565
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
SMILESC[C@H](Nc1c(-c2nc3ccc(N4C[C@H](C)O[C@@H](C)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ncccn1
InChIInChI=1S/C28H29N7O2/c1-16-14-35(15-17(2)37-16)19-9-10-22-23(13-19)33-27(32-22)24-25(31-18(3)26-29-11-6-12-30-26)20-7-4-5-8-21(20)34-28(24)36/h4-13,16-18H,14-15H2,1-3H3,(H,32,33)(H2,31,34,36)/t16-,17-,18-/m0/s1
InChIKeyZZKORONYLRXTBY-BZSNNMDCSA-N
XLogP4.65
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[6-[(2R)-2-methylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394563
3-(6-fluoro-5-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrimidin-2-ylethylamino)-1H-quinolin-2-one
CID 137394346
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-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-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(1-phenylethylamino)-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138663002
6-[6-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-7-(1-pyrimidin-2-ylethylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 154966445
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 154698484
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
4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-1,5-naphthyridin-2-one
CID 135839371

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The IUPAC name of 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) is 3-[6-[(2S,6S)-2,6-dimethylmorpholin-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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The canonical SMILES for 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is C[C@H](Nc1c(-c2nc3ccc(N4C[C@H](C)O[C@@H](C)C4)cc3[nH]2)c(=O)[nH]c2ccccc12)c1ncccn1.
What is the InChIKey of 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
The InChIKey is ZZKORONYLRXTBY-BZSNNMDCSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-16-14-35(15-17(2)37-16)19-9-10-22-23(13-19)33-27(32-22)24-25(31-18(3)26-29-11-6-12-30-26)20-7-4-5-8-21(20)34-28(24)36/h4-13,16-18H,14-15H2,1-3H3,(H,32,33)(H2,31,34,36)/t16-,17-,18-/m0/s1.
What are the key properties of 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one?
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one has a molecular weight of 495.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 137394565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).