4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C17H17FN6 — CID 167161351

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1cnccc1-c1cc2c(N3CC4CCC(C3)N4)ncnc2[nH]1
InChIInChI=1S/C17H17FN6/c18-14-6-19-4-3-12(14)15-5-13-16(23-15)20-9-21-17(13)24-7-10-1-2-11(8-24)22-10/h3-6,9-11,22H,1-2,7-8H2,(H,20,21,23)
InChIKeyQQMVLACLTWKFNM-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.10
Rot. Bonds2

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 167161351) has the molecular formula C17H17FN6 and a molecular weight of 324.36 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID167161351
Molecular FormulaC17H17FN6
Molecular Weight324.36 g/mol
Exact Mass324.15
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESFc1cnccc1-c1cc2c(N3CC4CCC(C3)N4)ncnc2[nH]1
InChIInChI=1S/C17H17FN6/c18-14-6-19-4-3-12(14)15-5-13-16(23-15)20-9-21-17(13)24-7-10-1-2-11(8-24)22-10/h3-6,9-11,22H,1-2,7-8H2,(H,20,21,23)
InChIKeyQQMVLACLTWKFNM-UHFFFAOYSA-N
XLogP2.10
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 167161351) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is Fc1cnccc1-c1cc2c(N3CC4CCC(C3)N4)ncnc2[nH]1.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is QQMVLACLTWKFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6/c18-14-6-19-4-3-12(14)15-5-13-16(23-15)20-9-21-17(13)24-7-10-1-2-11(8-24)22-10/h3-6,9-11,22H,1-2,7-8H2,(H,20,21,23).
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 324.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167161351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).