5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile

C25H28N8O — CID 138550184

IUPAC5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCc1nc(N2CCN3CCOC[C@@H]3C2)cc(-n2ncc3cnc(C4(C#N)CC5(CC5)C4)cc32)n1
InChIInChI=1S/C25H28N8O/c1-17-29-22(32-5-4-31-6-7-34-13-19(31)12-32)9-23(30-17)33-20-8-21(27-10-18(20)11-28-33)25(16-26)14-24(15-25)2-3-24/h8-11,19H,2-7,12-15H2,1H3/t19-/m0/s1
InChIKeyZWEPCKBSNPYEGB-IBGZPJMESA-N
MW456.55 g/mol
LogP2.38
Rot. Bonds3

About 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550184) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550184
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCc1nc(N2CCN3CCOC[C@@H]3C2)cc(-n2ncc3cnc(C4(C#N)CC5(CC5)C4)cc32)n1
InChIInChI=1S/C25H28N8O/c1-17-29-22(32-5-4-31-6-7-34-13-19(31)12-32)9-23(30-17)33-20-8-21(27-10-18(20)11-28-33)25(16-26)14-24(15-25)2-3-24/h8-11,19H,2-7,12-15H2,1H3/t19-/m0/s1
InChIKeyZWEPCKBSNPYEGB-IBGZPJMESA-N
XLogP2.38
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550184) is 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile is Cc1nc(N2CCN3CCOC[C@@H]3C2)cc(-n2ncc3cnc(C4(C#N)CC5(CC5)C4)cc32)n1.
What is the InChIKey of 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is ZWEPCKBSNPYEGB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N8O/c1-17-29-22(32-5-4-31-6-7-34-13-19(31)12-32)9-23(30-17)33-20-8-21(27-10-18(20)11-28-33)25(16-26)14-24(15-25)2-3-24/h8-11,19H,2-7,12-15H2,1H3/t19-/m0/s1.
What are the key properties of 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-methylpyrimidin-4-yl]pyrazolo[4,3-c]pyridin-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).