2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile

C22H33N9O — CID 176723611

IUPAC2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(OC)c(N2CC(CC#N)(N3CCN4C[C@H](C)C[C@H]4C3)C2)n1
InChIInChI=1S/C22H33N9O/c1-16-8-18-13-31(7-6-29(18)12-16)22(4-5-23)14-30(15-22)20-19(32-3)11-26-21(28-20)27-17(9-24)10-25-2/h9-11,16,18H,4,6-8,12-15,24H2,1-3H3,(H,26,27,28)/b17-9+,25-10+/t16-,18+/m1/s1
InChIKeyRAALENXXVWRDFW-CSIBSMOKSA-N
MW439.57 g/mol
LogP0.90
Rot. Bonds7

About 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723611) has the molecular formula C22H33N9O and a molecular weight of 439.57 g/mol. Its IUPAC name is 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723611
Molecular FormulaC22H33N9O
Molecular Weight439.57 g/mol
Exact Mass439.28
IUPAC Name2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(OC)c(N2CC(CC#N)(N3CCN4C[C@H](C)C[C@H]4C3)C2)n1
InChIInChI=1S/C22H33N9O/c1-16-8-18-13-31(7-6-29(18)12-16)22(4-5-23)14-30(15-22)20-19(32-3)11-26-21(28-20)27-17(9-24)10-25-2/h9-11,16,18H,4,6-8,12-15,24H2,1-3H3,(H,26,27,28)/b17-9+,25-10+/t16-,18+/m1/s1
InChIKeyRAALENXXVWRDFW-CSIBSMOKSA-N
XLogP0.90
TPSA118.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-cyclopentyl-5-methoxypyrimidin-2-amine
CID 141272765
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723462
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[5-methoxy-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723592
2-[3-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723749
(4aS,7aS)-6-(5-methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683721
6-(5-Methoxypyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113724380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723611) is 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1ncc(OC)c(N2CC(CC#N)(N3CCN4C[C@H](C)C[C@H]4C3)C2)n1.
What is the InChIKey of 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is RAALENXXVWRDFW-CSIBSMOKSA-N. The full InChI is InChI=1S/C22H33N9O/c1-16-8-18-13-31(7-6-29(18)12-16)22(4-5-23)14-30(15-22)20-19(32-3)11-26-21(28-20)27-17(9-24)10-25-2/h9-11,16,18H,4,6-8,12-15,24H2,1-3H3,(H,26,27,28)/b17-9+,25-10+/t16-,18+/m1/s1.
What are the key properties of 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 439.57 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7R,8aS)-7-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-methoxypyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).