6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

C20H19ClN6O2 — CID 118953545

IUPAC6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c([C@H](C)Nc3nccc(-c4cncn4C)n3)cc2cc1Cl
InChIInChI=1S/C20H19ClN6O2/c1-11(24-20-23-5-4-15(26-20)17-9-22-10-27(17)2)13-6-12-7-14(21)18(29-3)8-16(12)25-19(13)28/h4-11H,1-3H3,(H,25,28)(H,23,24,26)/t11-/m0/s1
InChIKeyOIZJHUWLADINRN-NSHDSACASA-N
MW410.87 g/mol
LogP3.55
Rot. Bonds5

About 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953545) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118953545
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESCOc1cc2[nH]c(=O)c([C@H](C)Nc3nccc(-c4cncn4C)n3)cc2cc1Cl
InChIInChI=1S/C20H19ClN6O2/c1-11(24-20-23-5-4-15(26-20)17-9-22-10-27(17)2)13-6-12-7-14(21)18(29-3)8-16(12)25-19(13)28/h4-11H,1-3H3,(H,25,28)(H,23,24,26)/t11-/m0/s1
InChIKeyOIZJHUWLADINRN-NSHDSACASA-N
XLogP3.55
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 118953545) is 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is COc1cc2[nH]c(=O)c([C@H](C)Nc3nccc(-c4cncn4C)n3)cc2cc1Cl.
What is the InChIKey of 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is OIZJHUWLADINRN-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-11(24-20-23-5-4-15(26-20)17-9-22-10-27(17)2)13-6-12-7-14(21)18(29-3)8-16(12)25-19(13)28/h4-11H,1-3H3,(H,25,28)(H,23,24,26)/t11-/m0/s1.
What are the key properties of 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 410.87 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methoxy-3-[(1S)-1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).