2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

C20H24N4O3S2 — CID 47091036

IUPAC2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(-c2csc3nc(CN4CCOCC4)nc(NOC4CCCCO4)c23)c1
InChIInChI=1S/C20H24N4O3S2/c1-2-8-26-17(5-1)27-23-19-18-14(15-4-3-11-28-15)13-29-20(18)22-16(21-19)12-24-6-9-25-10-7-24/h3-4,11,13,17H,1-2,5-10,12H2,(H,21,22,23)
InChIKeyKZAJXLYHCOHEID-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.12
Rot. Bonds6

About 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine

2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 47091036) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID47091036
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(-c2csc3nc(CN4CCOCC4)nc(NOC4CCCCO4)c23)c1
InChIInChI=1S/C20H24N4O3S2/c1-2-8-26-17(5-1)27-23-19-18-14(15-4-3-11-28-15)13-29-20(18)22-16(21-19)12-24-6-9-25-10-7-24/h3-4,11,13,17H,1-2,5-10,12H2,(H,21,22,23)
InChIKeyKZAJXLYHCOHEID-UHFFFAOYSA-N
XLogP4.12
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine (CID 47091036) is 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is c1csc(-c2csc3nc(CN4CCOCC4)nc(NOC4CCCCO4)c23)c1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KZAJXLYHCOHEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-2-8-26-17(5-1)27-23-19-18-14(15-4-3-11-28-15)13-29-20(18)22-16(21-19)12-24-6-9-25-10-7-24/h3-4,11,13,17H,1-2,5-10,12H2,(H,21,22,23).
What are the key properties of 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine?
2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 432.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-N-(oxan-2-yloxy)-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 47091036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).