(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid

C20H20N6O2S — CID 57477306

IUPAC(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid
SMILESN#Cc1ccc(C(N2C3CCC2CN(c2ncnc4[nH]ccc24)C3)S(=O)O)cc1
InChIInChI=1S/C20H20N6O2S/c21-9-13-1-3-14(4-2-13)20(29(27)28)26-15-5-6-16(26)11-25(10-15)19-17-7-8-22-18(17)23-12-24-19/h1-4,7-8,12,15-16,20H,5-6,10-11H2,(H,27,28)(H,22,23,24)
InChIKeyYVRYCZCCCMGICI-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.40
Rot. Bonds4

About (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid

(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid (PubChem CID 57477306) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid.

Molecular Properties

Compound Name(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid
PubChem CID57477306
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid
SMILESN#Cc1ccc(C(N2C3CCC2CN(c2ncnc4[nH]ccc24)C3)S(=O)O)cc1
InChIInChI=1S/C20H20N6O2S/c21-9-13-1-3-14(4-2-13)20(29(27)28)26-15-5-6-16(26)11-25(10-15)19-17-7-8-22-18(17)23-12-24-19/h1-4,7-8,12,15-16,20H,5-6,10-11H2,(H,27,28)(H,22,23,24)
InChIKeyYVRYCZCCCMGICI-UHFFFAOYSA-N
XLogP2.40
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173207
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 70808201
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
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
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
oxolan-3-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 57477347
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 149307694
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 142402868
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid?
The IUPAC name of (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid (CID 57477306) is (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid.
What is the SMILES notation for (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid?
The canonical SMILES for (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid is N#Cc1ccc(C(N2C3CCC2CN(c2ncnc4[nH]ccc24)C3)S(=O)O)cc1.
What is the InChIKey of (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid?
The InChIKey is YVRYCZCCCMGICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c21-9-13-1-3-14(4-2-13)20(29(27)28)26-15-5-6-16(26)11-25(10-15)19-17-7-8-22-18(17)23-12-24-19/h1-4,7-8,12,15-16,20H,5-6,10-11H2,(H,27,28)(H,22,23,24).
What are the key properties of (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid?
(4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid has a molecular weight of 408.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanesulfinic acid is sourced from PubChem (CID 57477306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).