2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide

C55H45F3N14O6 — CID 139968386

IUPAC2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1C(=O)N(Cc1cccc2ccccc12)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C55H45F3N14O6/c56-55(57,58)40-9-3-5-35(29-40)31-67-51(73)45-18-13-38(48-22-24-62-54(69-48)64-28-26-60-50-20-17-43(33-66-50)72(77)78)30-46(45)52(74)70(34-39-8-4-7-36-6-1-2-10-44(36)39)41-14-11-37(12-15-41)47-21-23-61-53(68-47)63-27-25-59-49-19-16-42(32-65-49)71(75)76/h1-24,29-30,32-33H,25-28,31,34H2,(H,59,65)(H,60,66)(H,67,73)(H,61,63,68)(H,62,64,69)
InChIKeyXJKBYPSJKYEZBW-UHFFFAOYSA-N
MW1055.05 g/mol
LogP10.20
Rot. Bonds21

About 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide

2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide (PubChem CID 139968386) has the molecular formula C55H45F3N14O6 and a molecular weight of 1055.05 g/mol. Its IUPAC name is 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide
PubChem CID139968386
Molecular FormulaC55H45F3N14O6
Molecular Weight1055.05 g/mol
Exact Mass1054.36
IUPAC Name2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1C(=O)N(Cc1cccc2ccccc12)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1
InChIInChI=1S/C55H45F3N14O6/c56-55(57,58)40-9-3-5-35(29-40)31-67-51(73)45-18-13-38(48-22-24-62-54(69-48)64-28-26-60-50-20-17-43(33-66-50)72(77)78)30-46(45)52(74)70(34-39-8-4-7-36-6-1-2-10-44(36)39)41-14-11-37(12-15-41)47-21-23-61-53(68-47)63-27-25-59-49-19-16-42(32-65-49)71(75)76/h1-24,29-30,32-33H,25-28,31,34H2,(H,59,65)(H,60,66)(H,67,73)(H,61,63,68)(H,62,64,69)
InChIKeyXJKBYPSJKYEZBW-UHFFFAOYSA-N
XLogP10.20
TPSA261.15 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.05
LogP ≤ 510.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide (CID 139968386) is 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1C(=O)N(Cc1cccc2ccccc12)c1ccc(-c2ccnc(NCCNc3ccc([N+](=O)[O-])cn3)n2)cc1.
What is the InChIKey of 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide?
The InChIKey is XJKBYPSJKYEZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H45F3N14O6/c56-55(57,58)40-9-3-5-35(29-40)31-67-51(73)45-18-13-38(48-22-24-62-54(69-48)64-28-26-60-50-20-17-43(33-66-50)72(77)78)30-46(45)52(74)70(34-39-8-4-7-36-6-1-2-10-44(36)39)41-14-11-37(12-15-41)47-21-23-61-53(68-47)63-27-25-59-49-19-16-42(32-65-49)71(75)76/h1-24,29-30,32-33H,25-28,31,34H2,(H,59,65)(H,60,66)(H,67,73)(H,61,63,68)(H,62,64,69).
What are the key properties of 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide?
2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide has a molecular weight of 1055.05 g/mol, XLogP of 10.20, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(naphthalen-1-ylmethyl)-4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]-2-N-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-1-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 139968386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).