[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol

C12H14N4O — CID 175668023

IUPAC[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol
SMILESOC[C@@H]1C=CCCN1c1ncnc2[nH]ccc12
InChIInChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1
InChIKeyCNRYQVWOBWHMPI-VIFPVBQESA-N
MW230.27 g/mol
LogP1.09
Rot. Bonds2

About [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol

[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol (PubChem CID 175668023) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol.

Molecular Properties

Compound Name[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol
PubChem CID175668023
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol
SMILESOC[C@@H]1C=CCCN1c1ncnc2[nH]ccc12
InChIInChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1
InChIKeyCNRYQVWOBWHMPI-VIFPVBQESA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-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
4-(2,3,4-trimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 146076314
4-(2-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 67251949
[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.1.1]hexan-1-yl]methanol
CID 175667967
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidine;hydrobromide
CID 158942774
(6R)-1-(3-hydroxypropyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-6-ol
CID 100597493
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 166235530
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
2-piperidin-2-ylethanol;2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]ethanol
CID 70204766
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633

Frequently Asked Questions

What is the IUPAC name of [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol?
The IUPAC name of [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol (CID 175668023) is [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol.
What is the SMILES notation for [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol?
The canonical SMILES for [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol is OC[C@@H]1C=CCCN1c1ncnc2[nH]ccc12.
What is the InChIKey of [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol?
The InChIKey is CNRYQVWOBWHMPI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1.
What are the key properties of [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol?
[(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol has a molecular weight of 230.27 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-6-yl]methanol is sourced from PubChem (CID 175668023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).