1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol

C12H15ClN4O2 — CID 138031312

IUPAC1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
SMILESOCC1CN(c2ncnc3[nH]c(Cl)cc23)CCC1O
InChIInChI=1S/C12H15ClN4O2/c13-10-3-8-11(16-10)14-6-15-12(8)17-2-1-9(19)7(4-17)5-18/h3,6-7,9,18-19H,1-2,4-5H2,(H,14,15,16)
InChIKeyHKATVJWNYLHSIF-UHFFFAOYSA-N
MW282.73 g/mol
LogP0.79
Rot. Bonds2

About 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol

1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol (PubChem CID 138031312) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
PubChem CID138031312
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol
SMILESOCC1CN(c2ncnc3[nH]c(Cl)cc23)CCC1O
InChIInChI=1S/C12H15ClN4O2/c13-10-3-8-11(16-10)14-6-15-12(8)17-2-1-9(19)7(4-17)5-18/h3,6-7,9,18-19H,1-2,4-5H2,(H,14,15,16)
InChIKeyHKATVJWNYLHSIF-UHFFFAOYSA-N
XLogP0.79
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol (CID 138031312) is 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol is OCC1CN(c2ncnc3[nH]c(Cl)cc23)CCC1O.
What is the InChIKey of 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
The InChIKey is HKATVJWNYLHSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c13-10-3-8-11(16-10)14-6-15-12(8)17-2-1-9(19)7(4-17)5-18/h3,6-7,9,18-19H,1-2,4-5H2,(H,14,15,16).
What are the key properties of 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol?
1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol has a molecular weight of 282.73 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 138031312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).