cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C18H20FN7O — CID 118878199

IUPACcyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1nc(Nc3ccnnc3)ncc1F)C2
InChIInChI=1S/C18H20FN7O/c19-15-8-20-18(23-12-5-6-21-22-7-12)24-16(15)25-9-13-3-4-14(10-25)26(13)17(27)11-1-2-11/h5-8,11,13-14H,1-4,9-10H2,(H,20,21,23,24)/t13-,14+
InChIKeyIVGALBBQTUXXJL-OKILXGFUSA-N
MW369.40 g/mol
LogP1.74
Rot. Bonds4

About cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 118878199) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID118878199
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Namecyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1nc(Nc3ccnnc3)ncc1F)C2
InChIInChI=1S/C18H20FN7O/c19-15-8-20-18(23-12-5-6-21-22-7-12)24-16(15)25-9-13-3-4-14(10-25)26(13)17(27)11-1-2-11/h5-8,11,13-14H,1-4,9-10H2,(H,20,21,23,24)/t13-,14+
InChIKeyIVGALBBQTUXXJL-OKILXGFUSA-N
XLogP1.74
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 118878199) is cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(C1CC1)N1[C@@H]2CC[C@H]1CN(c1nc(Nc3ccnnc3)ncc1F)C2.
What is the InChIKey of cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is IVGALBBQTUXXJL-OKILXGFUSA-N. The full InChI is InChI=1S/C18H20FN7O/c19-15-8-20-18(23-12-5-6-21-22-7-12)24-16(15)25-9-13-3-4-14(10-25)26(13)17(27)11-1-2-11/h5-8,11,13-14H,1-4,9-10H2,(H,20,21,23,24)/t13-,14+.
What are the key properties of cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 369.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S,5R)-3-[5-fluoro-2-(pyridazin-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 118878199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).