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

C18H17N7O2 — CID 59313846

IUPACmethyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C18H17N7O2/c1-27-18(26)23-13-4-2-3-12(7-13)22-16-8-15(21-11-5-6-11)17-20-10-14(9-19)25(17)24-16/h2-4,7-8,10-11,21H,5-6H2,1H3,(H,22,24)(H,23,26)
InChIKeySVBUKWHRXBUMII-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.10
Rot. Bonds5

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

methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate (PubChem CID 59313846) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
PubChem CID59313846
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Namemethyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1
InChIInChI=1S/C18H17N7O2/c1-27-18(26)23-13-4-2-3-12(7-13)22-16-8-15(21-11-5-6-11)17-20-10-14(9-19)25(17)24-16/h2-4,7-8,10-11,21H,5-6H2,1H3,(H,22,24)(H,23,26)
InChIKeySVBUKWHRXBUMII-UHFFFAOYSA-N
XLogP3.10
TPSA116.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.10
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

N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]acetamide
CID 59313974
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-4-methylphenyl]carbamate
CID 59314022
3-cyano-8-(cyclopropylamino)-6-[3-(sulfinoamino)anilino]imidazo[1,2-b]pyridazine
CID 67358031
methyl N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2,4-difluorophenyl]carbamate
CID 59313830
N-[6-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-pyridinyl]acetamide
CID 59313977
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-methoxyphenyl]cyanamide
CID 59314034
N-[3-[[3-amino-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]propanamide
CID 70900897
N-[5-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-fluorophenyl]methanesulfinamide
CID 143973962
6-(5-cyano-2-methoxyanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313726
6-[4-cyano-3-(trifluoromethyl)anilino]-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313968
6-(5-cyano-2-methylanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59313875
6-(3-amino-5-cyanoanilino)-8-(cyclopropylamino)imidazo[1,2-b]pyridazine-3-carbonitrile
CID 45378019

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate (CID 59313846) is methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate is COC(=O)Nc1cccc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)c1.
What is the InChIKey of methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate?
The InChIKey is SVBUKWHRXBUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-27-18(26)23-13-4-2-3-12(7-13)22-16-8-15(21-11-5-6-11)17-20-10-14(9-19)25(17)24-16/h2-4,7-8,10-11,21H,5-6H2,1H3,(H,22,24)(H,23,26).
What are the key properties of methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate?
methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate has a molecular weight of 363.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]phenyl]carbamate is sourced from PubChem (CID 59313846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).