[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

C20H24N4O2 — CID 56757055

IUPAC[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H24N4O2/c25-14-20(9-13-26-16-4-2-1-3-5-16)7-11-24(12-8-20)19-17-6-10-21-18(17)22-15-23-19/h1-6,10,15,25H,7-9,11-14H2,(H,21,22,23)
InChIKeyLPSCORAWWBFRKQ-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.01
Rot. Bonds6

About [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol (PubChem CID 56757055) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
PubChem CID56757055
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
SMILESOCC1(CCOc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H24N4O2/c25-14-20(9-13-26-16-4-2-1-3-5-16)7-11-24(12-8-20)19-17-6-10-21-18(17)22-15-23-19/h1-6,10,15,25H,7-9,11-14H2,(H,21,22,23)
InChIKeyLPSCORAWWBFRKQ-UHFFFAOYSA-N
XLogP3.01
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol?
The IUPAC name of [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol (CID 56757055) is [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol?
The canonical SMILES for [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol is OCC1(CCOc2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol?
The InChIKey is LPSCORAWWBFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-14-20(9-13-26-16-4-2-1-3-5-16)7-11-24(12-8-20)19-17-6-10-21-18(17)22-15-23-19/h1-6,10,15,25H,7-9,11-14H2,(H,21,22,23).
What are the key properties of [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol?
[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol has a molecular weight of 352.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol is sourced from PubChem (CID 56757055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).