4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol

C15H24ClN3O3 — CID 168894475

IUPAC4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol
SMILESCC(C)(O)O.CCC(CO)CCn1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H16ClN3O.C3H8O2/c1-2-9(7-17)3-5-16-6-4-10-11(13)14-8-15-12(10)16;1-3(2,4)5/h4,6,8-9,17H,2-3,5,7H2,1H3;4-5H,1-2H3
InChIKeyQANQTCVBDITBGZ-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.20
Rot. Bonds5

About 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol

4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol (PubChem CID 168894475) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol.

Molecular Properties

Compound Name4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol
PubChem CID168894475
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Name4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol
SMILESCC(C)(O)O.CCC(CO)CCn1ccc2c(Cl)ncnc21
InChIInChI=1S/C12H16ClN3O.C3H8O2/c1-2-9(7-17)3-5-16-6-4-10-11(13)14-8-15-12(10)16;1-3(2,4)5/h4,6,8-9,17H,2-3,5,7H2,1H3;4-5H,1-2H3
InChIKeyQANQTCVBDITBGZ-UHFFFAOYSA-N
XLogP2.20
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol?
The IUPAC name of 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol (CID 168894475) is 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol.
What is the SMILES notation for 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol?
The canonical SMILES for 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol is CC(C)(O)O.CCC(CO)CCn1ccc2c(Cl)ncnc21.
What is the InChIKey of 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol?
The InChIKey is QANQTCVBDITBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O.C3H8O2/c1-2-9(7-17)3-5-16-6-4-10-11(13)14-8-15-12(10)16;1-3(2,4)5/h4,6,8-9,17H,2-3,5,7H2,1H3;4-5H,1-2H3.
What are the key properties of 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol?
4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol has a molecular weight of 329.83 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethylbutan-1-ol;propane-2,2-diol is sourced from PubChem (CID 168894475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).