4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

C20H22N4O4S — CID 58421548

IUPAC4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCO[C@@H]1CCC[C@@H](Oc2ncccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1
InChIInChI=1S/C20H22N4O4S/c1-11-15-17(22-10-23-19(15)29-16(11)20(25)26)24-14-7-4-8-21-18(14)28-13-6-3-5-12(9-13)27-2/h4,7-8,10,12-13H,3,5-6,9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,13-/m1/s1
InChIKeyORVRHSCJXFXCJE-CHWSQXEVSA-N
MW414.49 g/mol
LogP4.17
Rot. Bonds6

About 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58421548) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58421548
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCO[C@@H]1CCC[C@@H](Oc2ncccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1
InChIInChI=1S/C20H22N4O4S/c1-11-15-17(22-10-23-19(15)29-16(11)20(25)26)24-14-7-4-8-21-18(14)28-13-6-3-5-12(9-13)27-2/h4,7-8,10,12-13H,3,5-6,9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,13-/m1/s1
InChIKeyORVRHSCJXFXCJE-CHWSQXEVSA-N
XLogP4.17
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 58421548) is 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is CO[C@@H]1CCC[C@@H](Oc2ncccc2Nc2ncnc3sc(C(=O)O)c(C)c23)C1.
What is the InChIKey of 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is ORVRHSCJXFXCJE-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-11-15-17(22-10-23-19(15)29-16(11)20(25)26)24-14-7-4-8-21-18(14)28-13-6-3-5-12(9-13)27-2/h4,7-8,10,12-13H,3,5-6,9H2,1-2H3,(H,25,26)(H,22,23,24)/t12-,13-/m1/s1.
What are the key properties of 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 414.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1R,3R)-3-methoxycyclohexyl]oxy-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58421548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).