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

C21H30FN9 — CID 176723711

IUPAC2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(F)c(N2CC(CC#N)(N3CCN4CCCC[C@@H]4C3)C2)n1
InChIInChI=1S/C21H30FN9/c1-25-11-16(10-24)27-20-26-12-18(22)19(28-20)30-14-21(15-30,5-6-23)31-9-8-29-7-3-2-4-17(29)13-31/h10-12,17H,2-5,7-9,13-15,24H2,1H3,(H,26,27,28)/b16-10+,25-11+/t17-/m1/s1
InChIKeyAOPASGPGIDYRFV-OWEFFAJTSA-N
MW427.53 g/mol
LogP1.17
Rot. Bonds6

About 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

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 (PubChem CID 176723711) has the molecular formula C21H30FN9 and a molecular weight of 427.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176723711
Molecular FormulaC21H30FN9
Molecular Weight427.53 g/mol
Exact Mass427.26
IUPAC Name2-[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
SMILESC/N=C/C(=C\N)Nc1ncc(F)c(N2CC(CC#N)(N3CCN4CCCC[C@@H]4C3)C2)n1
InChIInChI=1S/C21H30FN9/c1-25-11-16(10-24)27-20-26-12-18(22)19(28-20)30-14-21(15-30,5-6-23)31-9-8-29-7-3-2-4-17(29)13-31/h10-12,17H,2-5,7-9,13-15,24H2,1H3,(H,26,27,28)/b16-10+,25-11+/t17-/m1/s1
InChIKeyAOPASGPGIDYRFV-OWEFFAJTSA-N
XLogP1.17
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-(5-fluoropyrimidin-2-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazine
CID 140981068
2-[1-[2-[[(E)-1-amino-3-methyliminoprop-1-en-2-yl]amino]-5-fluoropyrimidin-4-yl]-3-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)azetidin-3-yl]acetonitrile
CID 176723509
2-[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723682
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
2-[3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 176723865
5-Fluoro-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 50968554
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 80837691
N-ethyl-5-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidin-2-amine
CID 80837896
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80854570
5-fluoro-N-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidin-2-amine
CID 80854788
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluoro-N-methylpyrimidin-2-amine
CID 80854999
5-Fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidin-2-amine
CID 80855429

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\N)Nc1ncc(F)c(N2CC(CC#N)(N3CCN4CCCC[C@@H]4C3)C2)n1.
What is the InChIKey of 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?
The InChIKey is AOPASGPGIDYRFV-OWEFFAJTSA-N. The full InChI is InChI=1S/C21H30FN9/c1-25-11-16(10-24)27-20-26-12-18(22)19(28-20)30-14-21(15-30,5-6-23)31-9-8-29-7-3-2-4-17(29)13-31/h10-12,17H,2-5,7-9,13-15,24H2,1H3,(H,26,27,28)/b16-10+,25-11+/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 427.53 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176723711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).