6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H29N5O3S2 — CID 121394133

IUPAC6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncc(C)cn1
InChIInChI=1S/C29H29N5O3S2/c1-18-15-30-29(31-16-18)23(17-36-2)32-19-6-7-24-26(12-19)38-25-5-3-4-21(28(25)39-24)22-13-20(14-27(35)33-22)34-8-10-37-11-9-34/h3-7,12-16,23,32H,8-11,17H2,1-2H3,(H,33,35)
InChIKeyXTUITQXDQGWEAM-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.39
Rot. Bonds7

About 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121394133) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID121394133
Molecular FormulaC29H29N5O3S2
Molecular Weight559.72 g/mol
Exact Mass559.17
IUPAC Name6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncc(C)cn1
InChIInChI=1S/C29H29N5O3S2/c1-18-15-30-29(31-16-18)23(17-36-2)32-19-6-7-24-26(12-19)38-25-5-3-4-21(28(25)39-24)22-13-20(14-27(35)33-22)34-8-10-37-11-9-34/h3-7,12-16,23,32H,8-11,17H2,1-2H3,(H,33,35)
InChIKeyXTUITQXDQGWEAM-UHFFFAOYSA-N
XLogP5.39
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The IUPAC name of 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121394133) is 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is COCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncc(C)cn1.
What is the InChIKey of 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
The InChIKey is XTUITQXDQGWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-18-15-30-29(31-16-18)23(17-36-2)32-19-6-7-24-26(12-19)38-25-5-3-4-21(28(25)39-24)22-13-20(14-27(35)33-22)34-8-10-37-11-9-34/h3-7,12-16,23,32H,8-11,17H2,1-2H3,(H,33,35).
What are the key properties of 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?
6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 559.72 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121394133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).