methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate

C20H19FN8O2 — CID 70674454

IUPACmethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)26-19(27-18(16)23)15-13-8-5-9-24-29(13)14(25-15)10-11-6-3-4-7-12(11)21/h3-9H,10H2,1-2H3,(H4,22,23,26,27)
InChIKeyJOHZPMNOKLTTTM-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.28
Rot. Bonds4

About methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate

methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 70674454) has the molecular formula C20H19FN8O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID70674454
Molecular FormulaC20H19FN8O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Namemethyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)26-19(27-18(16)23)15-13-8-5-9-24-29(13)14(25-15)10-11-6-3-4-7-12(11)21/h3-9H,10H2,1-2H3,(H4,22,23,26,27)
InChIKeyJOHZPMNOKLTTTM-UHFFFAOYSA-N
XLogP2.28
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 70674454) is methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is JOHZPMNOKLTTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)26-19(27-18(16)23)15-13-8-5-9-24-29(13)14(25-15)10-11-6-3-4-7-12(11)21/h3-9H,10H2,1-2H3,(H4,22,23,26,27).
What are the key properties of methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 422.42 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 70674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).