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

C23H27FN8O2 — CID 159242945

IUPACmethane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESC.CCCOC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIInChI=1S/C22H23FN8O2.CH4/c1-3-11-33-22(32)30(2)18-19(24)28-21(29-20(18)25)17-15-9-6-10-26-31(15)16(27-17)12-13-7-4-5-8-14(13)23;/h4-10H,3,11-12H2,1-2H3,(H4,24,25,28,29);1H4
InChIKeyKUHZLLWHDSKYQN-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.70
Rot. Bonds6

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

methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 159242945) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID159242945
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Namemethane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESC.CCCOC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N
InChIInChI=1S/C22H23FN8O2.CH4/c1-3-11-33-22(32)30(2)18-19(24)28-21(29-20(18)25)17-15-9-6-10-26-31(15)16(27-17)12-13-7-4-5-8-14(13)23;/h4-10H,3,11-12H2,1-2H3,(H4,24,25,28,29);1H4
InChIKeyKUHZLLWHDSKYQN-UHFFFAOYSA-N
XLogP3.70
TPSA137.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methane;propyl 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 methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 159242945) is methane;propyl 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 methane;propyl 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 methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate is C.CCCOC(=O)N(C)c1c(N)nc(-c2nc(Cc3ccccc3F)n3ncccc23)nc1N.
What is the InChIKey of methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is KUHZLLWHDSKYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O2.CH4/c1-3-11-33-22(32)30(2)18-19(24)28-21(29-20(18)25)17-15-9-6-10-26-31(15)16(27-17)12-13-7-4-5-8-14(13)23;/h4-10H,3,11-12H2,1-2H3,(H4,24,25,28,29);1H4.
What are the key properties of methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate?
methane;propyl 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 466.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;propyl 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 159242945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).