1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine

C26H30F4N6O — CID 19967026

IUPAC1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(N(C)c2cc(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)ccn2)CC1
InChIInChI=1S/C26H30F4N6O/c1-35(2)19-7-9-20(10-8-19)36(3)23-15-17(11-13-31-23)22-12-14-32-25(34-22)33-18-5-4-6-21(16-18)37-26(29,30)24(27)28/h4-6,11-16,19-20,24H,7-10H2,1-3H3,(H,32,33,34)
InChIKeyWSQWRBPWNZUXPH-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.83
Rot. Bonds9

About 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine

1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 19967026) has the molecular formula C26H30F4N6O and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID19967026
Molecular FormulaC26H30F4N6O
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Name1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCN(C)C1CCC(N(C)c2cc(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)ccn2)CC1
InChIInChI=1S/C26H30F4N6O/c1-35(2)19-7-9-20(10-8-19)36(3)23-15-17(11-13-31-23)22-12-14-32-25(34-22)33-18-5-4-6-21(16-18)37-26(29,30)24(27)28/h4-6,11-16,19-20,24H,7-10H2,1-3H3,(H,32,33,34)
InChIKeyWSQWRBPWNZUXPH-UHFFFAOYSA-N
XLogP5.83
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 19967026) is 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine is CN(C)C1CCC(N(C)c2cc(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)ccn2)CC1.
What is the InChIKey of 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is WSQWRBPWNZUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N6O/c1-35(2)19-7-9-20(10-8-19)36(3)23-15-17(11-13-31-23)22-12-14-32-25(34-22)33-18-5-4-6-21(16-18)37-26(29,30)24(27)28/h4-6,11-16,19-20,24H,7-10H2,1-3H3,(H,32,33,34).
What are the key properties of 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 518.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N-trimethyl-4-N-[4-[2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 19967026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).