2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine

C17H12F2N8O2 — CID 142791413

IUPAC2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESC[C@@H](c1ncc(F)cn1)c1nc(-c2cnc3ccc(F)cn23)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H12F2N8O2/c1-8(16-22-4-10(19)5-23-16)13-14(27(28)29)15(20)25-17(24-13)11-6-21-12-3-2-9(18)7-26(11)12/h2-8H,1H3,(H2,20,24,25)/t8-/m1/s1
InChIKeyMRCKHXPRHQTIKZ-MRVPVSSYSA-N
MW398.33 g/mol
LogP2.50
Rot. Bonds4

About 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine

2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine (PubChem CID 142791413) has the molecular formula C17H12F2N8O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
PubChem CID142791413
Molecular FormulaC17H12F2N8O2
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine
SMILESC[C@@H](c1ncc(F)cn1)c1nc(-c2cnc3ccc(F)cn23)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C17H12F2N8O2/c1-8(16-22-4-10(19)5-23-16)13-14(27(28)29)15(20)25-17(24-13)11-6-21-12-3-2-9(18)7-26(11)12/h2-8H,1H3,(H2,20,24,25)/t8-/m1/s1
InChIKeyMRCKHXPRHQTIKZ-MRVPVSSYSA-N
XLogP2.50
TPSA138.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
SB-747651A
CID 11393719
4-(1-methyl-1H-imidazo(4,5-c)pyridin-2-yl)-1,2,5-oxadiazol-3-amine
CID 11680113
4-(1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
CID 23646578
4-(1-Ethyl-7-piperazin-1-ylmethyl-1H-imidazo[4,5-c]pyridin-2-yl)-furazan-3-ylamine
CID 44397277
4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
4-{7-[2-(Dimethylamino)ethyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 10339487
4-[2-(2,4-Difluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 23727894
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}pyridin-2-ylamine
CID 24745530
4-[7-(3-Dimethylaminopropyl)-2-(4-fluorophenyl)-imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887417
4-[7-Diethylaminomethyl-2-(4-fluorophenyl)imidazo-[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24888084

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine (CID 142791413) is 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine is C[C@@H](c1ncc(F)cn1)c1nc(-c2cnc3ccc(F)cn23)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine?
The InChIKey is MRCKHXPRHQTIKZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H12F2N8O2/c1-8(16-22-4-10(19)5-23-16)13-14(27(28)29)15(20)25-17(24-13)11-6-21-12-3-2-9(18)7-26(11)12/h2-8H,1H3,(H2,20,24,25)/t8-/m1/s1.
What are the key properties of 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine?
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine has a molecular weight of 398.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 142791413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).