imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane

C23H29N5O3S — CID 54762020

About imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane

imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane (PubChem CID 54762020) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
• PubChem CID: 54762020
• Molecular Formula: C23H29N5O3S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.20
• IUPAC Name: imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
• SMILES: [H]N=[S@@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
• InChI: InChI=1S/C23H29N5O3S/c1-16-15-31-13-10-28(16)21-14-20(23(32(2,24)29)7-11-30-12-8-23)26-22(27-21)18-4-3-5-19-17(18)6-9-25-19/h3-6,9,14,16,24-25H,7-8,10-13,15H2,1-2H3/t16-,32+/m1/s1
• InChIKey: IFKRIACODANJFM-FTDQSSOUSA-N
• XLogP: 3.53
• TPSA: 104.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane?

The IUPAC name of imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane (CID 54762020) is imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane.

What is the SMILES notation for imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane?

The canonical SMILES for imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane is [H]N=[S@@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3cccc4[nH]ccc34)n2)CCOCC1.

What is the InChIKey of imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane?

The InChIKey is IFKRIACODANJFM-FTDQSSOUSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-16-15-31-13-10-28(16)21-14-20(23(32(2,24)29)7-11-30-12-8-23)26-22(27-21)18-4-3-5-19-17(18)6-9-25-19/h3-6,9,14,16,24-25H,7-8,10-13,15H2,1-2H3/t16-,32+/m1/s1.

What are the key properties of imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane?

imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane has a molecular weight of 455.58 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 54762020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).