N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide

C26H28F3N7O4 — CID 25167847

IUPACN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H28F3N7O4/c27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18/h1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35)
InChIKeyDOQKBNVMIWMNGL-UHFFFAOYSA-N
MW559.55 g/mol
LogP4.62
Rot. Bonds11

About N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide

N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide (PubChem CID 25167847) has the molecular formula C26H28F3N7O4 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
PubChem CID25167847
Molecular FormulaC26H28F3N7O4
Molecular Weight559.55 g/mol
Exact Mass559.22
IUPAC NameN-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
SMILESO=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H28F3N7O4/c27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18/h1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35)
InChIKeyDOQKBNVMIWMNGL-UHFFFAOYSA-N
XLogP4.62
TPSA144.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide?
The IUPAC name of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide (CID 25167847) is N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide is O=C(Cc1cccnc1)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide?
The InChIKey is DOQKBNVMIWMNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O4/c27-26(28,29)40-22-6-2-1-5-19(22)15-32-25-33-16-21(36(38)39)24(35-25)31-14-17-7-9-20(10-8-17)34-23(37)12-18-4-3-11-30-13-18/h1-6,11,13,16-17,20H,7-10,12,14-15H2,(H,34,37)(H2,31,32,33,35).
What are the key properties of N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide?
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide has a molecular weight of 559.55 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 25167847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).