phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C19H19N5O — CID 70808201

IUPACphenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CC[C@H]1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22)/t14-,15?/m0/s1
InChIKeyFAOGFKZYDUNKBI-MLCCFXAWSA-N
MW333.39 g/mol
LogP2.45
Rot. Bonds2

About phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 70808201) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namephenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID70808201
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Namephenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CC[C@H]1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22)/t14-,15?/m0/s1
InChIKeyFAOGFKZYDUNKBI-MLCCFXAWSA-N
XLogP2.45
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
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
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-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 121353007
N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]azetidin-3-ol
CID 167818943
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
4-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 171359910

Frequently Asked Questions

What is the IUPAC name of phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 70808201) is phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccccc1)N1C2CC[C@H]1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is FAOGFKZYDUNKBI-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H19N5O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22)/t14-,15?/m0/s1.
What are the key properties of phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 333.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 70808201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).