[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone

C18H21F2N7O — CID 139580397

IUPAC[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3CC(F)(F)C[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H21F2N7O/c1-12(15-9-21-2-3-22-15)25-17-23-7-13(8-24-17)16(28)26-4-5-27-11-18(19,20)6-14(27)10-26/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,23,24,25)/t12-,14-/m0/s1
InChIKeySPEHEEMTMAGDOL-JSGCOSHPSA-N
MW389.41 g/mol
LogP1.61
Rot. Bonds4

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

[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (PubChem CID 139580397) has the molecular formula C18H21F2N7O and a molecular weight of 389.41 g/mol. Its IUPAC name is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
PubChem CID139580397
Molecular FormulaC18H21F2N7O
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Name[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H](Nc1ncc(C(=O)N2CCN3CC(F)(F)C[C@H]3C2)cn1)c1cnccn1
InChIInChI=1S/C18H21F2N7O/c1-12(15-9-21-2-3-22-15)25-17-23-7-13(8-24-17)16(28)26-4-5-27-11-18(19,20)6-14(27)10-26/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,23,24,25)/t12-,14-/m0/s1
InChIKeySPEHEEMTMAGDOL-JSGCOSHPSA-N
XLogP1.61
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

Vanin-1-IN-4
CID 134177553
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 73671216
US10906888, Example 146
CID 134177555
US10906888, Example 116
CID 139580304
US10906888, Example 121
CID 139580314
US10906888, Example 110
CID 139580371
US10906888, Example 128
CID 134177596
US10906888, Example 112
CID 134177719
US10906888, Example 125
CID 139580330
US10906888, Example 117
CID 139580351
US10906888, Example 114
CID 139580383
US10906888, Example 129
CID 139580392

Frequently Asked Questions

What is the IUPAC name of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone (CID 139580397) is [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is C[C@H](Nc1ncc(C(=O)N2CCN3CC(F)(F)C[C@H]3C2)cn1)c1cnccn1.
What is the InChIKey of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is SPEHEEMTMAGDOL-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H21F2N7O/c1-12(15-9-21-2-3-22-15)25-17-23-7-13(8-24-17)16(28)26-4-5-27-11-18(19,20)6-14(27)10-26/h2-3,7-9,12,14H,4-6,10-11H2,1H3,(H,23,24,25)/t12-,14-/m0/s1.
What are the key properties of [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone?
[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 389.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[2-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 139580397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).