9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine

C41H36F9N17O4 — CID 159505965

IUPAC9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)cc1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1OC.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cnc(OC)nc1OC
InChIInChI=1S/2C14H12F3N5O.C13H12F3N7O2/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-3-5-9(23-2)6-4-8;1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)23-2;1-17-8-7-9(21-11(20-8)13(14,15)16)23(5-19-7)6-4-18-12(25-3)22-10(6)24-2/h2*3-7H,1-2H3,(H,18,20,21);4-5H,1-3H3,(H,17,20,21)
InChIKeyLZZKDCBNFZTCLK-UHFFFAOYSA-N
MW1001.84 g/mol
LogP7.45
Rot. Bonds10

About 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine

9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 159505965) has the molecular formula C41H36F9N17O4 and a molecular weight of 1001.84 g/mol. Its IUPAC name is 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine
PubChem CID159505965
Molecular FormulaC41H36F9N17O4
Molecular Weight1001.84 g/mol
Exact Mass1001.30
IUPAC Name9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)cc1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1OC.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cnc(OC)nc1OC
InChIInChI=1S/2C14H12F3N5O.C13H12F3N7O2/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-3-5-9(23-2)6-4-8;1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)23-2;1-17-8-7-9(21-11(20-8)13(14,15)16)23(5-19-7)6-4-18-12(25-3)22-10(6)24-2/h2*3-7H,1-2H3,(H,18,20,21);4-5H,1-3H3,(H,17,20,21)
InChIKeyLZZKDCBNFZTCLK-UHFFFAOYSA-N
XLogP7.45
TPSA229.59 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.84
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine 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

N6-cyclohexyl-N2-[2-methoxy-4-[4-(2-pyridylmethyl)piperazin-1-yl]phenyl]-9H-purine-2,6-diamine
CID 68749727
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145964197
2-(2,6-difluorophenoxy)-9-ethyl-N-(2-methoxyphenyl)purin-8-amine
CID 24857276
8-(4-methoxyphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300153
2-(difluoromethyl)-7-N-(2-methoxyphenyl)-5-N-[5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)pyridin-2-yl]-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134455375
US9670214, Table 11.4
CID 42633856
9H-Purine, 2-(4-(o-methoxyphenyl)-1-piperazinyl)-, hemihydrate
CID 3052979
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-methoxyphenyl)-2-morpholin-4-ylpurin-6-amine
CID 172466830
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-ethoxyphenyl)-2-morpholin-4-ylpurin-6-amine
CID 172467401
1-(2-methoxyethyl)-2-N-methyl-6-N-[4-(trifluoromethoxy)phenyl]imidazo[4,5-c]pyridine-2,6-diamine
CID 117770625
6-N-(3-morpholin-4-ylpropyl)-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 117080175
9-propan-2-yl-6-N-(2-pyridin-2-ylethyl)-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 117083681

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine (CID 159505965) is 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine is CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccc(OC)cc1.CNc1nc(C(F)(F)F)nc2c1ncn2-c1ccccc1OC.CNc1nc(C(F)(F)F)nc2c1ncn2-c1cnc(OC)nc1OC.
What is the InChIKey of 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is LZZKDCBNFZTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12F3N5O.C13H12F3N7O2/c1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-3-5-9(23-2)6-4-8;1-18-11-10-12(21-13(20-11)14(15,16)17)22(7-19-10)8-5-3-4-6-9(8)23-2;1-17-8-7-9(21-11(20-8)13(14,15)16)23(5-19-7)6-4-18-12(25-3)22-10(6)24-2/h2*3-7H,1-2H3,(H,18,20,21);4-5H,1-3H3,(H,17,20,21).
What are the key properties of 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine?
9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 1001.84 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(2-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine;9-(4-methoxyphenyl)-N-methyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 159505965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).