4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one

C54H56F4N14O8 — CID 157326269

About 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one

4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one (PubChem CID 157326269) has the molecular formula C54H56F4N14O8 and a molecular weight of 1105.12 g/mol. Its IUPAC name is 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one
• PubChem CID: 157326269
• Molecular Formula: C54H56F4N14O8
• Molecular Weight: 1105.12 g/mol
• Exact Mass: 1104.43
• IUPAC Name: 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one
• SMILES: CN(CCN1CCOCC1=O)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.CN(CCN1CCOCC1=O)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H27F2N7O5.C27H29F2N7O3/c1-33(9-10-35-11-12-40-16-25(35)37)22-14-24(41-26(28)29)20(13-23(22)36(38)39)32-27-30-8-7-19(31-27)18-15-34(2)21-6-4-3-5-17(18)21;1-34(9-10-36-11-12-38-16-25(36)37)23-14-24(39-26(28)29)21(13-19(23)30)33-27-31-8-7-20(32-27)18-15-35(2)22-6-4-3-5-17(18)22/h3-8,13-15,26H,9-12,16H2,1-2H3,(H,30,31,32);3-8,13-15,26H,9-12,16,30H2,1-2H3,(H,31,32,33)
• InChIKey: BETIFVPNVWDMJB-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 238.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.12
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one?

The IUPAC name of 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one (CID 157326269) is 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one.

What is the SMILES notation for 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one?

The canonical SMILES for 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one is CN(CCN1CCOCC1=O)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1N.CN(CCN1CCOCC1=O)c1cc(OC(F)F)c(Nc2nccc(-c3cn(C)c4ccccc34)n2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one?

The InChIKey is BETIFVPNVWDMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O5.C27H29F2N7O3/c1-33(9-10-35-11-12-40-16-25(35)37)22-14-24(41-26(28)29)20(13-23(22)36(38)39)32-27-30-8-7-19(31-27)18-15-34(2)21-6-4-3-5-17(18)21;1-34(9-10-36-11-12-38-16-25(36)37)23-14-24(39-26(28)29)21(13-19(23)30)33-27-31-8-7-20(32-27)18-15-35(2)22-6-4-3-5-17(18)22/h3-8,13-15,26H,9-12,16H2,1-2H3,(H,30,31,32);3-8,13-15,26H,9-12,16,30H2,1-2H3,(H,31,32,33).

What are the key properties of 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one?

4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one has a molecular weight of 1105.12 g/mol, XLogP of 8.04, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-amino-5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]anilino]ethyl]morpholin-3-one;4-[2-[5-(difluoromethoxy)-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-nitroanilino]ethyl]morpholin-3-one is sourced from PubChem (CID 157326269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).