2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane

C43H37ClF4N8O3 — CID 144502060

IUPAC2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane
SMILESCC.FC(F)(F)c1cncc(-c2nccc(NCc3ccc4c(c3)OCCO4)n2)c1.Fc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C22H16ClFN4O.C19H15F3N4O2.C2H6/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20;20-19(21,22)14-8-13(10-23-11-14)18-24-4-3-17(26-18)25-9-12-1-2-15-16(7-12)28-6-5-27-15;1-2/h1-11,13-14H,12H2,(H,26,27,28);1-4,7-8,10-11H,5-6,9H2,(H,24,25,26);1-2H3
InChIKeyWVJUHFHWVQUUCG-UHFFFAOYSA-N
MW825.27 g/mol
LogP10.70
Rot. Bonds10

About 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane

2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane (PubChem CID 144502060) has the molecular formula C43H37ClF4N8O3 and a molecular weight of 825.27 g/mol. Its IUPAC name is 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane
PubChem CID144502060
Molecular FormulaC43H37ClF4N8O3
Molecular Weight825.27 g/mol
Exact Mass824.26
IUPAC Name2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane
SMILESCC.FC(F)(F)c1cncc(-c2nccc(NCc3ccc4c(c3)OCCO4)n2)c1.Fc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1
InChIInChI=1S/C22H16ClFN4O.C19H15F3N4O2.C2H6/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20;20-19(21,22)14-8-13(10-23-11-14)18-24-4-3-17(26-18)25-9-12-1-2-15-16(7-12)28-6-5-27-15;1-2/h1-11,13-14H,12H2,(H,26,27,28);1-4,7-8,10-11H,5-6,9H2,(H,24,25,26);1-2H3
InChIKeyWVJUHFHWVQUUCG-UHFFFAOYSA-N
XLogP10.70
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.27
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine
CID 5329024
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[2-[(E)-3-methoxyprop-1-enyl]-4-pyridinyl]oxy]quinazolin-4-amine
CID 177651755
2-(5-chloro-2-fluoro-phenyl)-N7-[(4-methoxyphenyl)methyl]-N4-(4-pyridyl)pyrido[2,3-d]pyrimidine-4,7-diamine
CID 11989447
2-(5-chloro-2-fluoro-phenyl)-N4-(3-fluoro-4-pyridyl)-N7-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 11989449
4-(4-Chloro-2-fluoroanilino)-6-methoxy-7-(2-(4-pyridyloxy)ethoxy)quinazoline
CID 9824549
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N-[2-(4-fluorophenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 11259052
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(3-pyridin-4-ylpropoxy)quinazolin-4-amine
CID 15886029
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(2-pyridin-4-ylethoxy)quinazolin-4-amine
CID 15886030
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[2-(methylamino)-4-pyridinyl]methoxy]quinazolin-4-amine
CID 21186976
4-(3-Chloro-4-fluoroanilino)-7-methoxy-6-(3-pyridylmethoxy)quinazoline
CID 22478405
4-(4-Chloro-2-fluoroanilino)-6-methoxy-7-((2-methyl-4-pyridyl)methoxy)quinazoline
CID 22625056
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-3-ylmethoxy)quinazolin-4-amine
CID 22625070

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane?
The IUPAC name of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane (CID 144502060) is 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane.
What is the SMILES notation for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane?
The canonical SMILES for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane is CC.FC(F)(F)c1cncc(-c2nccc(NCc3ccc4c(c3)OCCO4)n2)c1.Fc1ccc(Oc2ccc(CNc3ccnc(-c4cncc(Cl)c4)n3)cc2)cc1.
What is the InChIKey of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane?
The InChIKey is WVJUHFHWVQUUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O.C19H15F3N4O2.C2H6/c23-17-11-16(13-25-14-17)22-26-10-9-21(28-22)27-12-15-1-5-19(6-2-15)29-20-7-3-18(24)4-8-20;20-19(21,22)14-8-13(10-23-11-14)18-24-4-3-17(26-18)25-9-12-1-2-15-16(7-12)28-6-5-27-15;1-2/h1-11,13-14H,12H2,(H,26,27,28);1-4,7-8,10-11H,5-6,9H2,(H,24,25,26);1-2H3.
What are the key properties of 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane?
2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane has a molecular weight of 825.27 g/mol, XLogP of 10.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-pyridinyl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrimidin-4-amine;N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-amine;ethane is sourced from PubChem (CID 144502060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).