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

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

2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 168765106) has the molecular formula C25H39N9 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name	2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID	168765106
Molecular Formula	C25H39N9
Molecular Weight	466.66 g/mol
Exact Mass	466.34
IUPAC Name	2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
SMILES	[2H]CC(CCC)Nc1nc(N)c2ncc(Cc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)n2n1
InChI	InChI=1S/C25H39N9/c1-6-7-18(3)29-25-30-22(26)24-28-15-21(34(24)31-25)13-20-12-17(2)23(27-14-20)33-10-8-19(9-11-33)16-32(4)5/h12,14-15,18-19H,6-11,13,16H2,1-5H3,(H3,26,29,30,31)/i3D
InChIKey	CUAIGRRRRUBVOZ-WFVSFCRTSA-N
XLogP	3.38
TPSA	100.50 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine (CID 168765106) is 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is [2H]CC(CCC)Nc1nc(N)c2ncc(Cc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)n2n1.

What is the InChIKey of 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is CUAIGRRRRUBVOZ-WFVSFCRTSA-N. The full InChI is InChI=1S/C25H39N9/c1-6-7-18(3)29-25-30-22(26)24-28-15-21(34(24)31-25)13-20-12-17(2)23(27-14-20)33-10-8-19(9-11-33)16-32(4)5/h12,14-15,18-19H,6-11,13,16H2,1-5H3,(H3,26,29,30,31)/i3D.

What are the key properties of 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 466.66 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1-deuteriopentan-2-yl)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 168765106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).