[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

C19H21FN6O — CID 164581377

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
SMILESCn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cn1
InChIInChI=1S/C19H21FN6O/c1-25-10-12(9-22-25)23-19-21-5-4-17(24-19)11-6-13-2-3-14(7-11)26(13)18(27)15-8-16(15)20/h4-6,9-10,13-16H,2-3,7-8H2,1H3,(H,21,23,24)/t13-,14+,15+,16+/m0/s1
InChIKeyISSYANIZZYOSCZ-ZJIFWQFVSA-N
MW368.42 g/mol
LogP2.46
Rot. Bonds4

About [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (PubChem CID 164581377) has the molecular formula C19H21FN6O and a molecular weight of 368.42 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
PubChem CID164581377
Molecular FormulaC19H21FN6O
Molecular Weight368.42 g/mol
Exact Mass368.18
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
SMILESCn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cn1
InChIInChI=1S/C19H21FN6O/c1-25-10-12(9-22-25)23-19-21-5-4-17(24-19)11-6-13-2-3-14(7-11)26(13)18(27)15-8-16(15)20/h4-6,9-10,13-16H,2-3,7-8H2,1H3,(H,21,23,24)/t13-,14+,15+,16+/m0/s1
InChIKeyISSYANIZZYOSCZ-ZJIFWQFVSA-N
XLogP2.46
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (CID 164581377) is [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is Cn1cc(Nc2nccc(C3=C[C@@H]4CC[C@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cn1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
The InChIKey is ISSYANIZZYOSCZ-ZJIFWQFVSA-N. The full InChI is InChI=1S/C19H21FN6O/c1-25-10-12(9-22-25)23-19-21-5-4-17(24-19)11-6-13-2-3-14(7-11)26(13)18(27)15-8-16(15)20/h4-6,9-10,13-16H,2-3,7-8H2,1H3,(H,21,23,24)/t13-,14+,15+,16+/m0/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is sourced from PubChem (CID 164581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).