methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C17H15F3N4O3S — CID 58413383

IUPACmethyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c2c1C
InChIInChI=1S/C17H15F3N4O3S/c1-8-11-13(22-7-23-15(11)28-12(8)16(25)26-3)24-10-5-4-6-21-14(10)27-9(2)17(18,19)20/h4-7,9H,1-3H3,(H,22,23,24)
InChIKeyUBXRFQUORACKMT-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.25
Rot. Bonds5

About methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 58413383) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID58413383
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC Namemethyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c2c1C
InChIInChI=1S/C17H15F3N4O3S/c1-8-11-13(22-7-23-15(11)28-12(8)16(25)26-3)24-10-5-4-6-21-14(10)27-9(2)17(18,19)20/h4-7,9H,1-3H3,(H,22,23,24)
InChIKeyUBXRFQUORACKMT-UHFFFAOYSA-N
XLogP4.25
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 53374891
N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413298
N-(2-hydroxypropyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413307
N-[(1S,2S)-2-aminocyclopropyl]-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413376
N-(4-hydroxycyclohexyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413379
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 58421548
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
methyl 4-[2-[1-[amino(ethyl)amino]-1-oxopropan-2-yl]oxy-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 67394223
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 58413383) is methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c2c1C.
What is the InChIKey of methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UBXRFQUORACKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-8-11-13(22-7-23-15(11)28-12(8)16(25)26-3)24-10-5-4-6-21-14(10)27-9(2)17(18,19)20/h4-7,9H,1-3H3,(H,22,23,24).
What are the key properties of methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 58413383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).