methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C20H24N4O4S — CID 166615663

IUPACmethyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3C[C@@H]4COC[C@H](C3)N(C(=O)C3CC3)C4)c2c1C
InChIInChI=1S/C20H24N4O4S/c1-11-15-17(21-10-22-18(15)29-16(11)20(26)27-2)23-5-12-6-24(19(25)13-3-4-13)14(7-23)9-28-8-12/h10,12-14H,3-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyAZYJHDYWYGBIIH-JSGCOSHPSA-N
MW416.50 g/mol
LogP1.86
Rot. Bonds3

About methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 166615663) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID166615663
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Namemethyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(N3C[C@@H]4COC[C@H](C3)N(C(=O)C3CC3)C4)c2c1C
InChIInChI=1S/C20H24N4O4S/c1-11-15-17(21-10-22-18(15)29-16(11)20(26)27-2)23-5-12-6-24(19(25)13-3-4-13)14(7-23)9-28-8-12/h10,12-14H,3-9H2,1-2H3/t12-,14-/m0/s1
InChIKeyAZYJHDYWYGBIIH-JSGCOSHPSA-N
XLogP1.86
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28848426
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]methanone
CID 98282203
methyl 4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 90727553
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981
ethyl 4-(4-ethoxypiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133271332
methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 95729017
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
methyl 1-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 112809207
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 97029215
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133298043
(5-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidin-6-yl)-pyrrolidin-1-ylmethanone
CID 31043286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 166615663) is methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(N3C[C@@H]4COC[C@H](C3)N(C(=O)C3CC3)C4)c2c1C.
What is the InChIKey of methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is AZYJHDYWYGBIIH-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-11-15-17(21-10-22-18(15)29-16(11)20(26)27-2)23-5-12-6-24(19(25)13-3-4-13)14(7-23)9-28-8-12/h10,12-14H,3-9H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5S)-9-(cyclopropanecarbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 166615663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).