[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

C18H22FN7O — CID 139580314

IUPAC[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3C[C@@H](F)C[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H22FN7O/c1-12(16-9-20-2-3-21-16)24-18-22-7-13(8-23-18)17(27)26-5-4-25-10-14(19)6-15(25)11-26/h2-3,7-9,12,14-15H,4-6,10-11H2,1H3,(H,22,23,24)/t12-,14-,15-/m0/s1
InChIKeyUWCQFCGBZXYRDE-QEJZJMRPSA-N
MW371.42 g/mol
LogP1.31
Rot. Bonds4

About [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 139580314) has the molecular formula C18H22FN7O and a molecular weight of 371.42 g/mol. Its IUPAC name is [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
PubChem CID139580314
Molecular FormulaC18H22FN7O
Molecular Weight371.42 g/mol
Exact Mass371.19
IUPAC Name[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3C[C@@H](F)C[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H22FN7O/c1-12(16-9-20-2-3-21-16)24-18-22-7-13(8-23-18)17(27)26-5-4-25-10-14(19)6-15(25)11-26/h2-3,7-9,12,14-15H,4-6,10-11H2,1H3,(H,22,23,24)/t12-,14-,15-/m0/s1
InChIKeyUWCQFCGBZXYRDE-QEJZJMRPSA-N
XLogP1.31
TPSA87.14 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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (CID 139580314) is [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is C[C@H](Nc1ncc(C(=O)N2CCN3C[C@@H](F)C[C@H]3C2)cn1)c1cnccn1.
What is the InChIKey of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is UWCQFCGBZXYRDE-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H22FN7O/c1-12(16-9-20-2-3-21-16)24-18-22-7-13(8-23-18)17(27)26-5-4-25-10-14(19)6-15(25)11-26/h2-3,7-9,12,14-15H,4-6,10-11H2,1H3,(H,22,23,24)/t12-,14-,15-/m0/s1.
What are the key properties of [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 371.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).