4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol

C17H24ClN3O2 — CID 142603388

IUPAC4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol
SMILESC=CCC1CCC(n2ccc3c(Cl)ncnc32)C1.CC(C)(O)O
InChIInChI=1S/C14H16ClN3.C3H8O2/c1-2-3-10-4-5-11(8-10)18-7-6-12-13(15)16-9-17-14(12)18;1-3(2,4)5/h2,6-7,9-11H,1,3-5,8H2;4-5H,1-2H3
InChIKeyXIKLUDBCRRBLMX-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.71
Rot. Bonds3

About 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol

4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol (PubChem CID 142603388) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol.

Molecular Properties

Compound Name4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol
PubChem CID142603388
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol
SMILESC=CCC1CCC(n2ccc3c(Cl)ncnc32)C1.CC(C)(O)O
InChIInChI=1S/C14H16ClN3.C3H8O2/c1-2-3-10-4-5-11(8-10)18-7-6-12-13(15)16-9-17-14(12)18;1-3(2,4)5/h2,6-7,9-11H,1,3-5,8H2;4-5H,1-2H3
InChIKeyXIKLUDBCRRBLMX-UHFFFAOYSA-N
XLogP3.71
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol?
The IUPAC name of 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol (CID 142603388) is 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol.
What is the SMILES notation for 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol?
The canonical SMILES for 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol is C=CCC1CCC(n2ccc3c(Cl)ncnc32)C1.CC(C)(O)O.
What is the InChIKey of 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol?
The InChIKey is XIKLUDBCRRBLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3.C3H8O2/c1-2-3-10-4-5-11(8-10)18-7-6-12-13(15)16-9-17-14(12)18;1-3(2,4)5/h2,6-7,9-11H,1,3-5,8H2;4-5H,1-2H3.
What are the key properties of 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol?
4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol has a molecular weight of 337.85 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-prop-2-enylcyclopentyl)pyrrolo[2,3-d]pyrimidine;propane-2,2-diol is sourced from PubChem (CID 142603388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).