ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C24H34N4O3S — CID 124733592

IUPACethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@H]4CCCC[C@H]4C3)c2c1C
InChIInChI=1S/C24H34N4O3S/c1-3-31-24(29)21-16(2)20-22(28-9-8-17-6-4-5-7-18(17)14-28)25-19(26-23(20)32-21)15-27-10-12-30-13-11-27/h17-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyLHWQKASCLAWWMB-MSOLQXFVSA-N
MW458.63 g/mol
LogP4.03
Rot. Bonds5

About ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 124733592) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID124733592
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Nameethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@H]4CCCC[C@H]4C3)c2c1C
InChIInChI=1S/C24H34N4O3S/c1-3-31-24(29)21-16(2)20-22(28-9-8-17-6-4-5-7-18(17)14-28)25-19(26-23(20)32-21)15-27-10-12-30-13-11-27/h17-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyLHWQKASCLAWWMB-MSOLQXFVSA-N
XLogP4.03
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(methanesulfonamido)piperidin-1-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 24671744
ethyl 4-chloro-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2466476
4-[[12-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholine
CID 98606554
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 9310923
[1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 24607766
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
ethyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-[(dimethylamino)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133322862
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
ethyl 5-methyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4293981

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 124733592) is ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@H]4CCCC[C@H]4C3)c2c1C.
What is the InChIKey of ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LHWQKASCLAWWMB-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-3-31-24(29)21-16(2)20-22(28-9-8-17-6-4-5-7-18(17)14-28)25-19(26-23(20)32-21)15-27-10-12-30-13-11-27/h17-18H,3-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 458.63 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-methyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 124733592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).