2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol

C15H20N4O — CID 166235530

IUPAC2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESOC1CCC2CN(c3ncnc4[nH]ccc34)CCC2C1
InChIInChI=1S/C15H20N4O/c20-12-2-1-11-8-19(6-4-10(11)7-12)15-13-3-5-16-14(13)17-9-18-15/h3,5,9-12,20H,1-2,4,6-8H2,(H,16,17,18)
InChIKeyNVADPJUZRHNTCF-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.95
Rot. Bonds1

About 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol

2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol (PubChem CID 166235530) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
PubChem CID166235530
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
SMILESOC1CCC2CN(c3ncnc4[nH]ccc34)CCC2C1
InChIInChI=1S/C15H20N4O/c20-12-2-1-11-8-19(6-4-10(11)7-12)15-13-3-5-16-14(13)17-9-18-15/h3,5,9-12,20H,1-2,4,6-8H2,(H,16,17,18)
InChIKeyNVADPJUZRHNTCF-UHFFFAOYSA-N
XLogP1.95
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol with MolForge

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Related Compounds

4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
1-cyclopropyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 139013262
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
N-cyclopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 141448653
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
4-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethenamine;hydrochloride
CID 166509639
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294

Frequently Asked Questions

What is the IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol (CID 166235530) is 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol is OC1CCC2CN(c3ncnc4[nH]ccc34)CCC2C1.
What is the InChIKey of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
The InChIKey is NVADPJUZRHNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c20-12-2-1-11-8-19(6-4-10(11)7-12)15-13-3-5-16-14(13)17-9-18-15/h3,5,9-12,20H,1-2,4,6-8H2,(H,16,17,18).
What are the key properties of 2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol?
2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol has a molecular weight of 272.35 g/mol, XLogP of 1.95, 1 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)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 166235530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).