2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol

C14H22ClN5O — CID 169034963

IUPAC2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCC(N2CCc3c(Cl)nc(NCCO)nc32)CC1
InChIInChI=1S/C14H22ClN5O/c1-19-6-2-10(3-7-19)20-8-4-11-12(15)17-14(16-5-9-21)18-13(11)20/h10,21H,2-9H2,1H3,(H,16,17,18)
InChIKeyDFJSNHJWUJAJAF-UHFFFAOYSA-N
MW311.82 g/mol
LogP0.99
Rot. Bonds4

About 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol

2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol (PubChem CID 169034963) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol
PubChem CID169034963
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCC(N2CCc3c(Cl)nc(NCCO)nc32)CC1
InChIInChI=1S/C14H22ClN5O/c1-19-6-2-10(3-7-19)20-8-4-11-12(15)17-14(16-5-9-21)18-13(11)20/h10,21H,2-9H2,1H3,(H,16,17,18)
InChIKeyDFJSNHJWUJAJAF-UHFFFAOYSA-N
XLogP0.99
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol (CID 169034963) is 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol is CN1CCC(N2CCc3c(Cl)nc(NCCO)nc32)CC1.
What is the InChIKey of 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol?
The InChIKey is DFJSNHJWUJAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-19-6-2-10(3-7-19)20-8-4-11-12(15)17-14(16-5-9-21)18-13(11)20/h10,21H,2-9H2,1H3,(H,16,17,18).
What are the key properties of 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol?
2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol has a molecular weight of 311.82 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-7-(1-methylpiperidin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 169034963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).