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

C18H22FN7O — CID 155561203

IUPACcyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIInChI=1S/C18H22FN7O/c1-24-8-12(6-21-24)22-18-20-7-15(19)16(23-18)25-9-13-4-5-14(10-25)26(13)17(27)11-2-3-11/h6-8,11,13-14H,2-5,9-10H2,1H3,(H,20,22,23)/t13-,14-/m1/s1
InChIKeyHGFHSGAVIGXYBV-ZIAGYGMSSA-N
MW371.42 g/mol
LogP1.68
Rot. Bonds4

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

cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155561203) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155561203
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Namecyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIInChI=1S/C18H22FN7O/c1-24-8-12(6-21-24)22-18-20-7-15(19)16(23-18)25-9-13-4-5-14(10-25)26(13)17(27)11-2-3-11/h6-8,11,13-14H,2-5,9-10H2,1H3,(H,20,22,23)/t13-,14-/m1/s1
InChIKeyHGFHSGAVIGXYBV-ZIAGYGMSSA-N
XLogP1.68
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 155561203) is cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1.
What is the InChIKey of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is HGFHSGAVIGXYBV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-24-8-12(6-21-24)22-18-20-7-15(19)16(23-18)25-9-13-4-5-14(10-25)26(13)17(27)11-2-3-11/h6-8,11,13-14H,2-5,9-10H2,1H3,(H,20,22,23)/t13-,14-/m1/s1.
What are the key properties of cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 371.42 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1R,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155561203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).