[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

C18H28ClN5O6P2 — CID 155228260

IUPAC[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESCOC1CCC(Nc2nc(Cl)nn3c(C4CCC(COP(O)CP(O)O)O4)cnc23)CC1
InChIInChI=1S/C18H28ClN5O6P2/c1-28-12-4-2-11(3-5-12)21-16-17-20-8-14(24(17)23-18(19)22-16)15-7-6-13(30-15)9-29-32(27)10-31(25)26/h8,11-13,15,25-27H,2-7,9-10H2,1H3,(H,21,22,23)
InChIKeyDEFFTQDECVXKMK-UHFFFAOYSA-N
MW507.85 g/mol
LogP2.94
Rot. Bonds9

About [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 155228260) has the molecular formula C18H28ClN5O6P2 and a molecular weight of 507.85 g/mol. Its IUPAC name is [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

Compound Name[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
PubChem CID155228260
Molecular FormulaC18H28ClN5O6P2
Molecular Weight507.85 g/mol
Exact Mass507.12
IUPAC Name[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESCOC1CCC(Nc2nc(Cl)nn3c(C4CCC(COP(O)CP(O)O)O4)cnc23)CC1
InChIInChI=1S/C18H28ClN5O6P2/c1-28-12-4-2-11(3-5-12)21-16-17-20-8-14(24(17)23-18(19)22-16)15-7-6-13(30-15)9-29-32(27)10-31(25)26/h8,11-13,15,25-27H,2-7,9-10H2,1H3,(H,21,22,23)
InChIKeyDEFFTQDECVXKMK-UHFFFAOYSA-N
XLogP2.94
TPSA143.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid with MolForge

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Related Compounds

[[5-[2-chloro-4-(cyclohexylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 155228233
[[5-[2-chloro-4-[1-(4-chlorophenyl)ethylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 155228314
1-[[5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]ethylphosphonic acid
CID 155579925
[[(2S,5R)-5-[2-chloro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 167132892
(3R,4S)-2-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155228153
[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 174101776
[2-[[5-[2-chloro-4-[(2-chlorophenyl)methylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonous acid
CID 155579938
2-chloro-N-cyclopentyl-7-[5-(diethoxyphosphanylmethoxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane;propane-2,2-diol
CID 142446158
[[5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy-cyanomethyl]phosphonous acid
CID 153359163
7-[(3aS,4S,6R,6aR)-6-[[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl-(2-methoxyethoxy)phosphoryl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-cyclopentylimidazo[2,1-f][1,2,4]triazin-4-amine;[(3aS,4S,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;N-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl-[di(propan-2-yl)amino]phosphanyl]-N-propan-2-ylpropan-2-amine;N-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl-(2-methoxyethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine;2-methoxyethanol;hydrochloride
CID 165062489
[(2R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid
CID 155228128
ethyl 2-[[(5S)-5-(2-chloro-4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy]-2-diethoxyphosphanylacetate;propane-2,2-diol
CID 155579960

Frequently Asked Questions

What is the IUPAC name of [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The IUPAC name of [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (CID 155228260) is [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.
What is the SMILES notation for [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The canonical SMILES for [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is COC1CCC(Nc2nc(Cl)nn3c(C4CCC(COP(O)CP(O)O)O4)cnc23)CC1.
What is the InChIKey of [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The InChIKey is DEFFTQDECVXKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O6P2/c1-28-12-4-2-11(3-5-12)21-16-17-20-8-14(24(17)23-18(19)22-16)15-7-6-13(30-15)9-29-32(27)10-31(25)26/h8,11-13,15,25-27H,2-7,9-10H2,1H3,(H,21,22,23).
What are the key properties of [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 507.85 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 155228260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).