2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile

C24H36N10 — CID 176723679

IUPAC2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN4CCN(C)C[C@H]4C3)C2)n1
InChIInChI=1S/C24H36N10/c1-27-12-19(11-26)29-23-28-13-21(18-3-4-18)22(30-23)33-16-24(17-33,5-6-25)34-10-9-32-8-7-31(2)14-20(32)15-34/h11-13,18,20H,3-5,7-10,14-17,26H2,1-2H3,(H,28,29,30)/b19-11+,27-12+/t20-/m0/s1
InChIKeyDLJHJFHIICRNSN-OHNDDRGCSA-N
MW464.62 g/mol
LogP0.67
Rot. Bonds7

About 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723679) has the molecular formula C24H36N10 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID176723679
Molecular FormulaC24H36N10
Molecular Weight464.62 g/mol
Exact Mass464.31
IUPAC Name2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESC/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN4CCN(C)C[C@H]4C3)C2)n1
InChIInChI=1S/C24H36N10/c1-27-12-19(11-26)29-23-28-13-21(18-3-4-18)22(30-23)33-16-24(17-33,5-6-25)34-10-9-32-8-7-31(2)14-20(32)15-34/h11-13,18,20H,3-5,7-10,14-17,26H2,1-2H3,(H,28,29,30)/b19-11+,27-12+/t20-/m0/s1
InChIKeyDLJHJFHIICRNSN-OHNDDRGCSA-N
XLogP0.67
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723711
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723724
8-Methyl-7-methylidene-2-piperazin-1-yl-5,6-dihydropyrido[2,3-d]pyrimidine
CID 141771386
1,3,5,12-Tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 153409627
3-(5-Cyclopropylpyrimidin-2-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 163378565
2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723573
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723694
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile
CID 176723733
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-ethylpyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723748
1'-methyl-N-(2-methyl-5-propyl-4-pyrimidinyl)-1,4'-bipiperidin-3-amine
CID 70739973
2-methyl-N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-propylpyrimidin-4-amine
CID 95871419
2-methyl-N-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5-propylpyrimidin-4-amine
CID 95871420

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723679) is 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile is C/N=C/C(=C\N)Nc1ncc(C2CC2)c(N2CC(CC#N)(N3CCN4CCN(C)C[C@H]4C3)C2)n1.
What is the InChIKey of 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is DLJHJFHIICRNSN-OHNDDRGCSA-N. The full InChI is InChI=1S/C24H36N10/c1-27-12-19(11-26)29-23-28-13-21(18-3-4-18)22(30-23)33-16-24(17-33,5-6-25)34-10-9-32-8-7-31(2)14-20(32)15-34/h11-13,18,20H,3-5,7-10,14-17,26H2,1-2H3,(H,28,29,30)/b19-11+,27-12+/t20-/m0/s1.
What are the key properties of 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 464.62 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-cyclopropylpyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).