bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride

C38H33Cl3F6N8O2 — CID 157188773

IUPACbis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride
SMILESCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cl
InChIInChI=1S/2C19H16ClF3N4O.ClH/c2*1-12-17(20)18(27-11-26-12)24-9-8-13-2-5-15(6-3-13)28-16-7-4-14(10-25-16)19(21,22)23;/h2*2-7,10-11H,8-9H2,1H3,(H,24,26,27);1H
InChIKeyBEPIJCJBEIEWGM-UHFFFAOYSA-N
MW854.08 g/mol
LogP11.02
Rot. Bonds12

About bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride

bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride (PubChem CID 157188773) has the molecular formula C38H33Cl3F6N8O2 and a molecular weight of 854.08 g/mol. Its IUPAC name is bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride.

Molecular Properties

Compound Namebis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride
PubChem CID157188773
Molecular FormulaC38H33Cl3F6N8O2
Molecular Weight854.08 g/mol
Exact Mass852.17
IUPAC Namebis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride
SMILESCc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cl
InChIInChI=1S/2C19H16ClF3N4O.ClH/c2*1-12-17(20)18(27-11-26-12)24-9-8-13-2-5-15(6-3-13)28-16-7-4-14(10-25-16)19(21,22)23;/h2*2-7,10-11H,8-9H2,1H3,(H,24,26,27);1H
InChIKeyBEPIJCJBEIEWGM-UHFFFAOYSA-N
XLogP11.02
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.08
LogP ≤ 511.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

(S)-6-Chloro-5-(2,6-difluoro-4-(3-(methylamino)propoxy)phenyl)-2-(pyridin-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 11397947
6-chloro-5-[2,6-difluoro-4-[3-(methylamino)propoxy]phenyl]-2-pyridin-2-yl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine;hydrochloride
CID 25211683
4-N-[5-chloro-4-[6-[[4-(trifluoromethoxy)phenyl]methylamino]pyridin-2-yl]pyridin-2-yl]cyclohexane-1,4-diamine
CID 68405528
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 44591391
2-N-methyl-6-pyridin-2-yl-4-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 118716415
6-N-(4-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134154555
6-N-(3-chlorophenyl)-4-N-[3-fluoro-4-[(3-pyridin-3-yl-4-pyridinyl)oxy]phenyl]pyrimidine-4,6-diamine
CID 134155152
N-[4-(3-pyrimidin-4-ylpyridin-2-yl)oxyphenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 46834933
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenoxyphenyl)ethanone
CID 119098982
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-[4-(4-propoxyphenyl)butyl]ethane-1,2-diamine
CID 71602648
6-Chloro-5-(4-(3-(dimethylamino)propoxy)-2,6-difluorophenyl)-2-(pyridin-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 90086209
N-[4-(3-pyrimidin-4-ylpyridin-2-yl)oxyphenyl]-6-(trifluoromethyl)pyridin-2-amine
CID 46834935

Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride?
The IUPAC name of bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride (CID 157188773) is bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride.
What is the SMILES notation for bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride?
The canonical SMILES for bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride is Cc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cc1ncnc(NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.Cl.
What is the InChIKey of bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride?
The InChIKey is BEPIJCJBEIEWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16ClF3N4O.ClH/c2*1-12-17(20)18(27-11-26-12)24-9-8-13-2-5-15(6-3-13)28-16-7-4-14(10-25-16)19(21,22)23;/h2*2-7,10-11H,8-9H2,1H3,(H,24,26,27);1H.
What are the key properties of bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride?
bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride has a molecular weight of 854.08 g/mol, XLogP of 11.02, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-6-methyl-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine);hydrochloride is sourced from PubChem (CID 157188773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).