6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

C16H18FN5 — CID 175649716

IUPAC6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1nccc(N2CC3CC(C2)N3Cc2ncccc2F)n1
InChIInChI=1S/C16H18FN5/c1-11-18-6-4-16(20-11)21-8-12-7-13(9-21)22(12)10-15-14(17)3-2-5-19-15/h2-6,12-13H,7-10H2,1H3
InChIKeyMIDPAJGSPNTSOD-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.78
Rot. Bonds3

About 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane

6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175649716) has the molecular formula C16H18FN5 and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175649716
Molecular FormulaC16H18FN5
Molecular Weight299.35 g/mol
Exact Mass299.15
IUPAC Name6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1nccc(N2CC3CC(C2)N3Cc2ncccc2F)n1
InChIInChI=1S/C16H18FN5/c1-11-18-6-4-16(20-11)21-8-12-7-13(9-21)22(12)10-15-14(17)3-2-5-19-15/h2-6,12-13H,7-10H2,1H3
InChIKeyMIDPAJGSPNTSOD-UHFFFAOYSA-N
XLogP1.78
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane (CID 175649716) is 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is Cc1nccc(N2CC3CC(C2)N3Cc2ncccc2F)n1.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is MIDPAJGSPNTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5/c1-11-18-6-4-16(20-11)21-8-12-7-13(9-21)22(12)10-15-14(17)3-2-5-19-15/h2-6,12-13H,7-10H2,1H3.
What are the key properties of 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane?
6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 299.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)methyl]-3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175649716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).