cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol

C37H49N9O6S2 — CID 159240277

About cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol

cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol (PubChem CID 159240277) has the molecular formula C37H49N9O6S2 and a molecular weight of 779.99 g/mol. Its IUPAC name is cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol.

Molecular Properties

• Compound Name: cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
• PubChem CID: 159240277
• Molecular Formula: C37H49N9O6S2
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.32
• IUPAC Name: cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol
• SMILES: COc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc(O)c2)n1
• InChI: InChI=1S/C20H27N5O3S.C17H22N4O3S/c1-13-9-15(10-19(21-13)27-3)20-22-17(24-29(4,26)16-5-6-16)11-18(23-20)25-7-8-28-12-14(25)2;1-12-11-24-8-7-21(12)16-10-15(20-25(2,3)23)18-17(19-16)13-5-4-6-14(22)9-13/h9-11,14,16H,5-8,12H2,1-4H3;4-6,9-10,12,22H,7-8,11H2,1-3H3/t14-,29?;12-/m11/s1
• InChIKey: KTZPUNRSLREFOT-YNCMBVRASA-N
• XLogP: 5.41
• TPSA: 177.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol (CID 159240277) is cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol.

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

The canonical SMILES for cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol is COc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc(O)c2)n1.

What is the InChIKey of cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol?

The InChIKey is KTZPUNRSLREFOT-YNCMBVRASA-N. The full InChI is InChI=1S/C20H27N5O3S.C17H22N4O3S/c1-13-9-15(10-19(21-13)27-3)20-22-17(24-29(4,26)16-5-6-16)11-18(23-20)25-7-8-28-12-14(25)2;1-12-11-24-8-7-21(12)16-10-15(20-25(2,3)23)18-17(19-16)13-5-4-6-14(22)9-13/h9-11,14,16H,5-8,12H2,1-4H3;4-6,9-10,12,22H,7-8,11H2,1-3H3/t14-,29?;12-/m11/s1.

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

cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol has a molecular weight of 779.99 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane;3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 159240277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).