methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate

C46H39F6N17O7 — CID 160926761

IUPACmethyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COC(N)=O
InChIInChI=1S/C26H21F3N8O3.C18H13F3N8O2.C2H5NO2/c1-39-17-8-6-15(7-9-17)13-37-14-31-21-23(32-16-10-11-30-20(12-16)34-25(38)40-2)35-22(36-24(21)37)18-4-3-5-19(33-18)26(27,28)29;1-31-17(30)27-12-7-9(5-6-22-12)25-16-13-15(24-8-23-13)28-14(29-16)10-3-2-4-11(26-10)18(19,20)21;1-5-2(3)4/h3-12,14H,13H2,1-2H3,(H2,30,32,34,35,36,38);2-8H,1H3,(H3,22,23,24,25,27,28,29,30);1H3,(H2,3,4)
InChIKeySSTAFNXKOADAHN-UHFFFAOYSA-N
MW1055.92 g/mol
LogP8.74
Rot. Bonds11

About methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate

methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate (PubChem CID 160926761) has the molecular formula C46H39F6N17O7 and a molecular weight of 1055.92 g/mol. Its IUPAC name is methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
PubChem CID160926761
Molecular FormulaC46H39F6N17O7
Molecular Weight1055.92 g/mol
Exact Mass1055.31
IUPAC Namemethyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COC(N)=O
InChIInChI=1S/C26H21F3N8O3.C18H13F3N8O2.C2H5NO2/c1-39-17-8-6-15(7-9-17)13-37-14-31-21-23(32-16-10-11-30-20(12-16)34-25(38)40-2)35-22(36-24(21)37)18-4-3-5-19(33-18)26(27,28)29;1-31-17(30)27-12-7-9(5-6-22-12)25-16-13-15(24-8-23-13)28-14(29-16)10-3-2-4-11(26-10)18(19,20)21;1-5-2(3)4/h3-12,14H,13H2,1-2H3,(H2,30,32,34,35,36,38);2-8H,1H3,(H3,22,23,24,25,27,28,29,30);1H3,(H2,3,4)
InChIKeySSTAFNXKOADAHN-UHFFFAOYSA-N
XLogP8.74
TPSA311.89 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001055.92
LogP ≤ 58.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate with MolForge

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Related Compounds

1-[2-(4-Imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596911
US10981911, Example 79
CID 135142668
US11420968, Example F42
CID 156069920
N-pyridin-2-yl-2-[4-(trifluoromethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 145967328
4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 162656577
4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]-1H-imidazo[4,5-c]pyridine
CID 162670490
n-(6-Methoxypyridin-3-yl)-3-(2-methyl-9h-purin-6-yl)-5-((phenylamino)methyl)pyridin-2-amine
CID 49784897
N-(6-methoxy-3-pyridinyl)-3-(2-methyl-7H-purin-6-yl)-5-[(pyridin-4-ylamino)methyl]pyridin-2-amine
CID 49784986
N2-(6-methoxypyridin-3-yl)-3-(2-methyl-9H-purin-6-yl)-N5-phenylpyridine-2,5-diamine
CID 49785080
N-(6-methoxypyridin-3-yl)-3-(2-methyl-9H-purin-6-yl)-5-((pyridin-2-ylamino)methyl)pyridin-2-amine
CID 49785250
5-((3-methoxyphenylamino)methyl)-N-(6-methoxypyridin-3-yl)-3-(2-methyl-9H-purin-6-yl)pyridin-2-amine
CID 49785339
4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 49786100

Frequently Asked Questions

What is the IUPAC name of methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate?
The IUPAC name of methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate (CID 160926761) is methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate is COC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ncn3Cc2ccc(OC)cc2)ccn1.COC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3nc[nH]c23)ccn1.COC(N)=O.
What is the InChIKey of methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate?
The InChIKey is SSTAFNXKOADAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O3.C18H13F3N8O2.C2H5NO2/c1-39-17-8-6-15(7-9-17)13-37-14-31-21-23(32-16-10-11-30-20(12-16)34-25(38)40-2)35-22(36-24(21)37)18-4-3-5-19(33-18)26(27,28)29;1-31-17(30)27-12-7-9(5-6-22-12)25-16-13-15(24-8-23-13)28-14(29-16)10-3-2-4-11(26-10)18(19,20)21;1-5-2(3)4/h3-12,14H,13H2,1-2H3,(H2,30,32,34,35,36,38);2-8H,1H3,(H3,22,23,24,25,27,28,29,30);1H3,(H2,3,4).
What are the key properties of methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate?
methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate has a molecular weight of 1055.92 g/mol, XLogP of 8.74, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 160926761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).