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7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine

C24H36FN9 — CID 155053865

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC[C@H](CF)Nc1nc(N)c2ncc(Cc3cnc(N4CCC(N(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C24H36FN9/c1-5-6-18(13-25)29-24-30-21(26)23-28-15-20(34(23)31-24)12-17-11-16(2)22(27-14-17)33-9-7-19(8-10-33)32(3)4/h11,14-15,18-19H,5-10,12-13H2,1-4H3,(H3,26,29,30,31)/t18-/m1/s1
InChIKeyDOHIQNQAAOMGEH-GOSISDBHSA-N
MW469.61 g/mol
LogP3.08
Rot. Bonds9

About 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine

7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 155053865) has the molecular formula C24H36FN9 and a molecular weight of 469.61 g/mol. Its IUPAC name is 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID155053865
Molecular FormulaC24H36FN9
Molecular Weight469.61 g/mol
Exact Mass469.31
IUPAC Name7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCCC[C@H](CF)Nc1nc(N)c2ncc(Cc3cnc(N4CCC(N(C)C)CC4)c(C)c3)n2n1
InChIInChI=1S/C24H36FN9/c1-5-6-18(13-25)29-24-30-21(26)23-28-15-20(34(23)31-24)12-17-11-16(2)22(27-14-17)33-9-7-19(8-10-33)32(3)4/h11,14-15,18-19H,5-10,12-13H2,1-4H3,(H3,26,29,30,31)/t18-/m1/s1
InChIKeyDOHIQNQAAOMGEH-GOSISDBHSA-N
XLogP3.08
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (CID 155053865) is 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is CCC[C@H](CF)Nc1nc(N)c2ncc(Cc3cnc(N4CCC(N(C)C)CC4)c(C)c3)n2n1.
What is the InChIKey of 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is DOHIQNQAAOMGEH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H36FN9/c1-5-6-18(13-25)29-24-30-21(26)23-28-15-20(34(23)31-24)12-17-11-16(2)22(27-14-17)33-9-7-19(8-10-33)32(3)4/h11,14-15,18-19H,5-10,12-13H2,1-4H3,(H3,26,29,30,31)/t18-/m1/s1.
What are the key properties of 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?
7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 469.61 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[4-(dimethylamino)piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-N-[(2R)-1-fluoropentan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 155053865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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