3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline)

C96H128N26O14S5 — CID 157287875

About 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline)

3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline) (PubChem CID 157287875) has the molecular formula C96H128N26O14S5 and a molecular weight of 2030.58 g/mol. Its IUPAC name is 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline).

Molecular Properties

• Compound Name: 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline)
• PubChem CID: 157287875
• Molecular Formula: C96H128N26O14S5
• Molecular Weight: 2030.58 g/mol
• Exact Mass: 2028.87
• IUPAC Name: 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline)
• SMILES: COc1cc(-c2nc(N=S(C)(=O)C3COC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-c2cccc(N)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cccc(N)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cccc(N)c2)n1.Cc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1
• InChI: InChI=1S/C20H27N5O4S.C19H26N6O2S.2C19H25N5O3S.C19H25N5O2S/c1-13-7-15(8-19(21-13)27-3)20-22-17(24-30(4,26)16-11-29-12-16)9-18(23-20)25-5-6-28-10-14(25)2;1-12-8-14(9-16(20)21-12)19-22-17(24-28(3,26)15-4-5-15)10-18(23-19)25-6-7-27-11-13(25)2;2*1-13-10-26-7-6-24(13)18-9-17(23-28(2,25)16-11-27-12-16)21-19(22-18)14-4-3-5-15(20)8-14;1-13-12-26-9-8-24(13)18-11-17(23-27(2,25)16-6-7-16)21-19(22-18)14-4-3-5-15(20)10-14/h7-9,14,16H,5-6,10-12H2,1-4H3;8-10,13,15H,4-7,11H2,1-3H3,(H2,20,21);2*3-5,8-9,13,16H,6-7,10-12,20H2,1-2H3;3-5,10-11,13,16H,6-9,12,20H2,1-2H3/t14-,30?;3*13-,28?;13-,27?/m11111/s1
• InChIKey: BALIRRQAGVYZES-VSMRSVRKSA-N
• XLogP: 11.76
• TPSA: 505.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.58
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline) (CID 157287875) is 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline).

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

The canonical SMILES for 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline) is COc1cc(-c2nc(N=S(C)(=O)C3COC3)cc(N3CCOC[C@H]3C)n2)cc(C)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-c2cccc(N)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cccc(N)c2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cccc(N)c2)n1.Cc1cc(-c2nc(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)n2)cc(N)n1.

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

The InChIKey is BALIRRQAGVYZES-VSMRSVRKSA-N. The full InChI is InChI=1S/C20H27N5O4S.C19H26N6O2S.2C19H25N5O3S.C19H25N5O2S/c1-13-7-15(8-19(21-13)27-3)20-22-17(24-30(4,26)16-11-29-12-16)9-18(23-20)25-5-6-28-10-14(25)2;1-12-8-14(9-16(20)21-12)19-22-17(24-28(3,26)15-4-5-15)10-18(23-19)25-6-7-27-11-13(25)2;2*1-13-10-26-7-6-24(13)18-9-17(23-28(2,25)16-11-27-12-16)21-19(22-18)14-4-3-5-15(20)8-14;1-13-12-26-9-8-24(13)18-11-17(23-27(2,25)16-6-7-16)21-19(22-18)14-4-3-5-15(20)10-14/h7-9,14,16H,5-6,10-12H2,1-4H3;8-10,13,15H,4-7,11H2,1-3H3,(H2,20,21);2*3-5,8-9,13,16H,6-7,10-12,20H2,1-2H3;3-5,10-11,13,16H,6-9,12,20H2,1-2H3/t14-,30?;3*13-,28?;13-,27?/m11111/s1.

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

3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline) has a molecular weight of 2030.58 g/mol, XLogP of 11.76, 21 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline;4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-methylpyridin-2-amine;[2-(2-methoxy-6-methyl-4-pyridinyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;bis(3-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]aniline) is sourced from PubChem (CID 157287875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).