cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

C28H35N5O4S — CID 159010925

About cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (PubChem CID 159010925) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
• PubChem CID: 159010925
• Molecular Formula: C28H35N5O4S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.24
• IUPAC Name: cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
• SMILES: COc1ccc(CCc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1
• InChI: InChI=1S/C28H35N5O4S/c1-19-18-37-14-13-33(19)26-17-25(32-38(4,34)24-11-12-24)30-28(31-26)21-15-22(29-27(16-21)36-3)8-5-20-6-9-23(35-2)10-7-20/h6-7,9-10,15-17,19,24H,5,8,11-14,18H2,1-4H3/t19-,38?/m1/s1
• InChIKey: OJMYYAGKVFLXAM-BPSLJCBUSA-N
• XLogP: 4.46
• TPSA: 99.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The IUPAC name of cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (CID 159010925) is cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.

What is the SMILES notation for cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The canonical SMILES for cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is COc1ccc(CCc2cc(-c3nc(N=S(C)(=O)C4CC4)cc(N4CCOC[C@H]4C)n3)cc(OC)n2)cc1.

What is the InChIKey of cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

The InChIKey is OJMYYAGKVFLXAM-BPSLJCBUSA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-19-18-37-14-13-33(19)26-17-25(32-38(4,34)24-11-12-24)30-28(31-26)21-15-22(29-27(16-21)36-3)8-5-20-6-9-23(35-2)10-7-20/h6-7,9-10,15-17,19,24H,5,8,11-14,18H2,1-4H3/t19-,38?/m1/s1.

What are the key properties of cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?

cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane has a molecular weight of 537.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 159010925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).