5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine

C19H23N7OS — CID 56838702

IUPAC5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
SMILESCCN1CCc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C1
InChIInChI=1S/C19H23N7OS/c1-2-25-4-3-14-13(11-25)15-16(28-14)18(26-5-7-27-8-6-26)24-17(23-15)12-9-21-19(20)22-10-12/h9-10H,2-8,11H2,1H3,(H2,20,21,22)
InChIKeyQFFHAWPSSRQDBQ-UHFFFAOYSA-N
MW397.51 g/mol
LogP1.95
Rot. Bonds3

About 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine

5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine (PubChem CID 56838702) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
PubChem CID56838702
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine
SMILESCCN1CCc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C1
InChIInChI=1S/C19H23N7OS/c1-2-25-4-3-14-13(11-25)15-16(28-14)18(26-5-7-27-8-6-26)24-17(23-15)12-9-21-19(20)22-10-12/h9-10H,2-8,11H2,1H3,(H2,20,21,22)
InChIKeyQFFHAWPSSRQDBQ-UHFFFAOYSA-N
XLogP1.95
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine (CID 56838702) is 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine is CCN1CCc2sc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3c2C1.
What is the InChIKey of 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
The InChIKey is QFFHAWPSSRQDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-2-25-4-3-14-13(11-25)15-16(28-14)18(26-5-7-27-8-6-26)24-17(23-15)12-9-21-19(20)22-10-12/h9-10H,2-8,11H2,1H3,(H2,20,21,22).
What are the key properties of 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine?
5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine has a molecular weight of 397.51 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-ethyl-6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 56838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).