2-N-[(2S)-1,1-difluoropentan-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

C25H37F2N9 — CID 168765153

IUPAC2-N-[(2S)-1,1-difluoropentan-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
SMILESCCC[C@H](Nc1nc(N)c2ncc(Cc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)n2n1)C(F)F
InChIInChI=1S/C25H37F2N9/c1-5-6-20(21(26)27)31-25-32-22(28)24-30-14-19(36(24)33-25)12-18-11-16(2)23(29-13-18)35-9-7-17(8-10-35)15-34(3)4/h11,13-14,17,20-21H,5-10,12,15H2,1-4H3,(H3,28,31,32,33)/t20-/m0/s1
InChIKeyAPLJUVHSGNFVQQ-FQEVSTJZSA-N
MW501.63 g/mol
LogP3.62
Rot. Bonds10

About 2-N-[(2S)-1,1-difluoropentan-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-[(2S)-1,1-difluoropentan-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 168765153) has the molecular formula C25H37F2N9 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-N-[(2S)-1,1-difluoropentan-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 Name2-N-[(2S)-1,1-difluoropentan-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 CID168765153
Molecular FormulaC25H37F2N9
Molecular Weight501.63 g/mol
Exact Mass501.31
IUPAC Name2-N-[(2S)-1,1-difluoropentan-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
SMILESCCC[C@H](Nc1nc(N)c2ncc(Cc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)n2n1)C(F)F
InChIInChI=1S/C25H37F2N9/c1-5-6-20(21(26)27)31-25-32-22(28)24-30-14-19(36(24)33-25)12-18-11-16(2)23(29-13-18)35-9-7-17(8-10-35)15-34(3)4/h11,13-14,17,20-21H,5-10,12,15H2,1-4H3,(H3,28,31,32,33)/t20-/m0/s1
InChIKeyAPLJUVHSGNFVQQ-FQEVSTJZSA-N
XLogP3.62
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-heptan-4-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 157021619
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
7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]-2-pentan-3-yloxyimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155053789
2-(1-deuteriopentan-2-yloxy)-7-[[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-methyl-3-pyridinyl]methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 168765104
2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]ethanol
CID 155046452
1-[4-[5-[[4-amino-2-(heptan-4-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 157021828
1-[4-[5-[[4-amino-2-(pentan-3-ylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 157021629
1-[4-[5-[[4-amino-2-[(2S)-1,1-difluoropentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 168765134
2-[4-[5-[[4-amino-2-[[(2S)-pentan-2-yl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-2-yl]acetonitrile
CID 155053851
1-[4-amino-7-[(5-methyl-6-piperazin-1-yl-3-pyridinyl)methyl]imidazo[2,1-f][1,2,4]triazin-2-yl]oxypentan-2-ol
CID 155053879
1-[4-[5-[[4-amino-2-[(2S)-1,1-dideuteriopentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]methyl]-3-methyl-2-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 168765152

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2S)-1,1-difluoropentan-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-[(2S)-1,1-difluoropentan-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 168765153) is 2-N-[(2S)-1,1-difluoropentan-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-[(2S)-1,1-difluoropentan-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-[(2S)-1,1-difluoropentan-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 CCC[C@H](Nc1nc(N)c2ncc(Cc3cnc(N4CCC(CN(C)C)CC4)c(C)c3)n2n1)C(F)F.
What is the InChIKey of 2-N-[(2S)-1,1-difluoropentan-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 APLJUVHSGNFVQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H37F2N9/c1-5-6-20(21(26)27)31-25-32-22(28)24-30-14-19(36(24)33-25)12-18-11-16(2)23(29-13-18)35-9-7-17(8-10-35)15-34(3)4/h11,13-14,17,20-21H,5-10,12,15H2,1-4H3,(H3,28,31,32,33)/t20-/m0/s1.
What are the key properties of 2-N-[(2S)-1,1-difluoropentan-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-[(2S)-1,1-difluoropentan-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 501.63 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2S)-1,1-difluoropentan-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 168765153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).