N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

C43H34F3N9O3S2 — CID 142506491

IUPACN-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-c2nccn2COc2nc(-c3nccn3C)nc3c(-c4cccc(C(F)(F)F)c4)csc23)nc2sc(-c3ccc(OC)cc3)c(-c3ccccc3)c12
InChIInChI=1S/C43H34F3N9O3S2/c1-54-19-16-48-39(54)37-50-33-30(27-10-7-11-28(22-27)43(44,45)46)23-59-35(33)41(52-37)58-24-55-20-17-49-40(55)38-51-36(47-18-21-56-2)32-31(25-8-5-4-6-9-25)34(60-42(32)53-38)26-12-14-29(57-3)15-13-26/h4-17,19-20,22-23H,18,21,24H2,1-3H3,(H,47,51,53)
InChIKeyUMSQQUHOEPIOQG-UHFFFAOYSA-N
MW845.93 g/mol
LogP10.08
Rot. Bonds13

About N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 142506491) has the molecular formula C43H34F3N9O3S2 and a molecular weight of 845.93 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID142506491
Molecular FormulaC43H34F3N9O3S2
Molecular Weight845.93 g/mol
Exact Mass845.22
IUPAC NameN-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOCCNc1nc(-c2nccn2COc2nc(-c3nccn3C)nc3c(-c4cccc(C(F)(F)F)c4)csc23)nc2sc(-c3ccc(OC)cc3)c(-c3ccccc3)c12
InChIInChI=1S/C43H34F3N9O3S2/c1-54-19-16-48-39(54)37-50-33-30(27-10-7-11-28(22-27)43(44,45)46)23-59-35(33)41(52-37)58-24-55-20-17-49-40(55)38-51-36(47-18-21-56-2)32-31(25-8-5-4-6-9-25)34(60-42(32)53-38)26-12-14-29(57-3)15-13-26/h4-17,19-20,22-23H,18,21,24H2,1-3H3,(H,47,51,53)
InChIKeyUMSQQUHOEPIOQG-UHFFFAOYSA-N
XLogP10.08
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.93
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(S)-(1-(7-(4-methoxyphenyl)-4-(1-phenyl-1H-imidazol-4-ylamino)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol
CID 142498201
6-Ethoxy-11-(4-imidazol-1-ylphenyl)-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11620657
6-[4-[2-[(2-fluoroethylamino)methyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586175
6-Ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59755163
N-[2-[3-methyl-4-[3-(trifluoromethyl)pyridin-4-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 67307975
6-[4-[2-[(1R)-1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 88440635
6-[4-[2-[(1S)-1-(2-fluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 88440645
6-[4-[2-[(1R)-1-(2-fluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 88440648
6-[4-[2-[(1S)-1-(2,2-difluoroethylamino)ethyl]-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 88440975
N-methyl-6-[9-methyl-4-[6-methyl-5-propan-2-yl-2-[(2,2,2-trifluoroethylamino)methyl]pyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 88487181
6-[4-[2-[(dimethylamino)methyl]-5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 89919355
7-(2-amino-[1,3]thiazolo[5,4-b]pyridin-6-yl)-5-[(4-fluorophenyl)methyl]-4-(6-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-2-amine
CID 89920014

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 142506491) is N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is COCCNc1nc(-c2nccn2COc2nc(-c3nccn3C)nc3c(-c4cccc(C(F)(F)F)c4)csc23)nc2sc(-c3ccc(OC)cc3)c(-c3ccccc3)c12.
What is the InChIKey of N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is UMSQQUHOEPIOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F3N9O3S2/c1-54-19-16-48-39(54)37-50-33-30(27-10-7-11-28(22-27)43(44,45)46)23-59-35(33)41(52-37)58-24-55-20-17-49-40(55)38-51-36(47-18-21-56-2)32-31(25-8-5-4-6-9-25)34(60-42(32)53-38)26-12-14-29(57-3)15-13-26/h4-17,19-20,22-23H,18,21,24H2,1-3H3,(H,47,51,53).
What are the key properties of N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 845.93 g/mol, XLogP of 10.08, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-(4-methoxyphenyl)-2-[1-[[2-(1-methylimidazol-2-yl)-7-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]oxymethyl]imidazol-2-yl]-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142506491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).