ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine

C18H29N3 — CID 143744456

IUPACethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine
SMILESCC.CCC1CCCC(n2ccc3cncnc32)CCC1
InChIInChI=1S/C16H23N3.C2H6/c1-2-13-5-3-7-15(8-4-6-13)19-10-9-14-11-17-12-18-16(14)19;1-2/h9-13,15H,2-8H2,1H3;1-2H3
InChIKeyCAPZOYIGKACUQB-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.38
Rot. Bonds2

About ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine

ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 143744456) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Nameethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine
PubChem CID143744456
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Nameethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine
SMILESCC.CCC1CCCC(n2ccc3cncnc32)CCC1
InChIInChI=1S/C16H23N3.C2H6/c1-2-13-5-3-7-15(8-4-6-13)19-10-9-14-11-17-12-18-16(14)19;1-2/h9-13,15H,2-8H2,1H3;1-2H3
InChIKeyCAPZOYIGKACUQB-UHFFFAOYSA-N
XLogP5.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine (CID 143744456) is ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine is CC.CCC1CCCC(n2ccc3cncnc32)CCC1.
What is the InChIKey of ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is CAPZOYIGKACUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3.C2H6/c1-2-13-5-3-7-15(8-4-6-13)19-10-9-14-11-17-12-18-16(14)19;1-2/h9-13,15H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine?
ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 287.45 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(5-ethylcyclooctyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 143744456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).