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

C20H28FN9 — CID 176723509

About 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

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 (PubChem CID 176723509) has the molecular formula C20H28FN9 and a molecular weight of 413.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176723509
• Molecular Formula: C20H28FN9
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.25
• IUPAC Name: 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
• SMILES: C/N=C/C(=C\N)Nc1ncc(F)c(N2CC(CC#N)(N3CCN(C)C4(CC4)C3)C2)n1
• InChI: InChI=1S/C20H28FN9/c1-24-10-15(9-23)26-18-25-11-16(21)17(27-18)29-12-20(13-29,5-6-22)30-8-7-28(2)19(14-30)3-4-19/h9-11H,3-5,7-8,12-14,23H2,1-2H3,(H,25,26,27)/b15-9+,24-10+
• InChIKey: LFJJMINNOKXSJD-UQPCDSJKSA-N
• XLogP: 0.78
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/N=C/C(=C\N)Nc1ncc(F)c(N2CC(CC#N)(N3CCN(C)C4(CC4)C3)C2)n1.

What is the InChIKey of 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?

The InChIKey is LFJJMINNOKXSJD-UQPCDSJKSA-N. The full InChI is InChI=1S/C20H28FN9/c1-24-10-15(9-23)26-18-25-11-16(21)17(27-18)29-12-20(13-29,5-6-22)30-8-7-28(2)19(14-30)3-4-19/h9-11H,3-5,7-8,12-14,23H2,1-2H3,(H,25,26,27)/b15-9+,24-10+.

What are the key properties of 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?

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 has a molecular weight of 413.51 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176723509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).