methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate

C18H15F2N7O2 — CID 59313830

IUPACmethyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c(F)cc1F
InChIInChI=1S/C18H15F2N7O2/c1-29-18(28)25-14-5-13(11(19)4-12(14)20)24-16-6-15(23-9-2-3-9)17-22-8-10(7-21)27(17)26-16/h4-6,8-9,23H,2-3H2,1H3,(H,24,26)(H,25,28)
InChIKeyCIERZZCHAKSXAF-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.38
Rot. Bonds5

About methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate

methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate (PubChem CID 59313830) has the molecular formula C18H15F2N7O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate
PubChem CID59313830
Molecular FormulaC18H15F2N7O2
Molecular Weight399.36 g/mol
Exact Mass399.13
IUPAC Namemethyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate
SMILESCOC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c(F)cc1F
InChIInChI=1S/C18H15F2N7O2/c1-29-18(28)25-14-5-13(11(19)4-12(14)20)24-16-6-15(23-9-2-3-9)17-22-8-10(7-21)27(17)26-16/h4-6,8-9,23H,2-3H2,1H3,(H,24,26)(H,25,28)
InChIKeyCIERZZCHAKSXAF-UHFFFAOYSA-N
XLogP3.38
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
CID 59313846
N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
N-[6-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-pyridinyl]acetamide
CID 59313977
6-(5-cyano-2-methoxyanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313726
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
2-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-1,3-thiazole-5-carbonitrile
CID 59314051
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate?
The IUPAC name of methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate (CID 59313830) is methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate.
What is the SMILES notation for methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate?
The canonical SMILES for methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate is COC(=O)Nc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c(F)cc1F.
What is the InChIKey of methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate?
The InChIKey is CIERZZCHAKSXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N7O2/c1-29-18(28)25-14-5-13(11(19)4-12(14)20)24-16-6-15(23-9-2-3-9)17-22-8-10(7-21)27(17)26-16/h4-6,8-9,23H,2-3H2,1H3,(H,24,26)(H,25,28).
What are the key properties of methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate?
methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate has a molecular weight of 399.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate is sourced from PubChem (CID 59313830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).