[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol

C12H14N4O — CID 175667967

IUPAC[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
SMILESOCC12CC(CN1c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15)
InChIKeyPLQVMDMZXURVBG-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.92
Rot. Bonds2

About [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol

[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol (PubChem CID 175667967) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol.

Molecular Properties

Compound Name[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
PubChem CID175667967
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
SMILESOCC12CC(CN1c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15)
InChIKeyPLQVMDMZXURVBG-UHFFFAOYSA-N
XLogP0.92
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol with MolForge

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Related Compounds

[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol
CID 175668023
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
3-[(3S,4S)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
CID 50914214
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
4-(2,3,4-trimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 146076314
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-yl]acetic acid
CID 56873508
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
[4-(2-phenoxyethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 56757055

Frequently Asked Questions

What is the IUPAC name of [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The IUPAC name of [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol (CID 175667967) is [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol.
What is the SMILES notation for [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The canonical SMILES for [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol is OCC12CC(CN1c1ncnc3[nH]ccc13)C2.
What is the InChIKey of [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
The InChIKey is PLQVMDMZXURVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c17-6-12-3-8(4-12)5-16(12)11-9-1-2-13-10(9)14-7-15-11/h1-2,7-8,17H,3-6H2,(H,13,14,15).
What are the key properties of [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol?
[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol has a molecular weight of 230.27 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol is sourced from PubChem (CID 175667967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).