(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

C18H26N4O3S — CID 163314604

IUPAC(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CC[C@@H](OC)[C@H](Nc2ncnc3ccsc23)C1
InChIInChI=1S/C18H26N4O3S/c1-22(7-8-24-2)18(23)12-4-5-15(25-3)14(10-12)21-17-16-13(6-9-26-16)19-11-20-17/h6,9,11-12,14-15H,4-5,7-8,10H2,1-3H3,(H,19,20,21)/t12-,14+,15+/m0/s1
InChIKeyOYWSFCGWIRZKIS-NWANDNLSSA-N
MW378.50 g/mol
LogP2.39
Rot. Bonds7

About (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide

(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (PubChem CID 163314604) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
PubChem CID163314604
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CC[C@@H](OC)[C@H](Nc2ncnc3ccsc23)C1
InChIInChI=1S/C18H26N4O3S/c1-22(7-8-24-2)18(23)12-4-5-15(25-3)14(10-12)21-17-16-13(6-9-26-16)19-11-20-17/h6,9,11-12,14-15H,4-5,7-8,10H2,1-3H3,(H,19,20,21)/t12-,14+,15+/m0/s1
InChIKeyOYWSFCGWIRZKIS-NWANDNLSSA-N
XLogP2.39
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide (CID 163314604) is (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is COCCN(C)C(=O)[C@H]1CC[C@@H](OC)[C@H](Nc2ncnc3ccsc23)C1.
What is the InChIKey of (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
The InChIKey is OYWSFCGWIRZKIS-NWANDNLSSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-22(7-8-24-2)18(23)12-4-5-15(25-3)14(10-12)21-17-16-13(6-9-26-16)19-11-20-17/h6,9,11-12,14-15H,4-5,7-8,10H2,1-3H3,(H,19,20,21)/t12-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide?
(1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-methoxy-N-(2-methoxyethyl)-N-methyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 163314604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).