6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C40H34Cl4F3N19O5 — CID 87940638

About 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 87940638) has the molecular formula C40H34Cl4F3N19O5 and a molecular weight of 1059.65 g/mol. Its IUPAC name is 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• PubChem CID: 87940638
• Molecular Formula: C40H34Cl4F3N19O5
• Molecular Weight: 1059.65 g/mol
• Exact Mass: 1057.17
• IUPAC Name: 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
• SMILES: Nc1nc(NCCN(c2ncc(N3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])c(N)n2)c2ncc(C3(C(F)(F)F)N=NN=N3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C40H34Cl4F3N19O5/c41-21-1-3-23(26(43)17-21)33-25(39(40(45,46)47)58-60-61-59-39)19-52-37(56-33)63(11-9-50-31-7-5-28(65(67)68)35(48)54-31)64(12-10-51-32-8-6-29(66(69)70)36(49)55-32)38-53-20-30(62-13-15-71-16-14-62)34(57-38)24-4-2-22(42)18-27(24)44/h1-8,17-20H,9-16H2,(H3,48,50,54)(H3,49,51,55)
• InChIKey: KBONVESEJNDDNH-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 308.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.65
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The IUPAC name of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 87940638) is 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

What is the SMILES notation for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The canonical SMILES for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCN(c2ncc(N3CCOCC3)c(-c3ccc(Cl)cc3Cl)n2)N(CCNc2ccc([N+](=O)[O-])c(N)n2)c2ncc(C3(C(F)(F)F)N=NN=N3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-].

What is the InChIKey of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

The InChIKey is KBONVESEJNDDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34Cl4F3N19O5/c41-21-1-3-23(26(43)17-21)33-25(39(40(45,46)47)58-60-61-59-39)19-52-37(56-33)63(11-9-50-31-7-5-28(65(67)68)35(48)54-31)64(12-10-51-32-8-6-29(66(69)70)36(49)55-32)38-53-20-30(62-13-15-71-16-14-62)34(57-38)24-4-2-22(42)18-27(24)44/h1-8,17-20H,9-16H2,(H3,48,50,54)(H3,49,51,55).

What are the key properties of 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?

6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 1059.65 g/mol, XLogP of 8.82, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethyl-[4-(2,4-dichlorophenyl)-5-morpholin-4-ylpyrimidin-2-yl]amino]-[4-(2,4-dichlorophenyl)-5-[5-(trifluoromethyl)tetrazol-5-yl]pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 87940638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).