[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate

C24H26N8O4 — CID 91016649

IUPAC[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C24H26N8O4/c1-26-24(34)36-19-9-14(23(33)30-16-4-6-35-7-5-16)8-17(10-19)29-21-11-20(28-15-2-3-15)22-27-13-18(12-25)32(22)31-21/h8-11,13,15-16,28H,2-7H2,1H3,(H,26,34)(H,29,31)(H,30,33)
InChIKeyMQKUAWOIPPXDNB-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.55
Rot. Bonds7

About [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate

[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate (PubChem CID 91016649) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate
PubChem CID91016649
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C24H26N8O4/c1-26-24(34)36-19-9-14(23(33)30-16-4-6-35-7-5-16)8-17(10-19)29-21-11-20(28-15-2-3-15)22-27-13-18(12-25)32(22)31-21/h8-11,13,15-16,28H,2-7H2,1H3,(H,26,34)(H,29,31)(H,30,33)
InChIKeyMQKUAWOIPPXDNB-UHFFFAOYSA-N
XLogP2.55
TPSA154.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate?
The IUPAC name of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate (CID 91016649) is [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate is CNC(=O)Oc1cc(Nc2cc(NC3CC3)c3ncc(C#N)n3n2)cc(C(=O)NC2CCOCC2)c1.
What is the InChIKey of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate?
The InChIKey is MQKUAWOIPPXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-26-24(34)36-19-9-14(23(33)30-16-4-6-35-7-5-16)8-17(10-19)29-21-11-20(28-15-2-3-15)22-27-13-18(12-25)32(22)31-21/h8-11,13,15-16,28H,2-7H2,1H3,(H,26,34)(H,29,31)(H,30,33).
What are the key properties of [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate?
[3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate has a molecular weight of 490.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyano-8-(cyclopropylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-5-(oxan-4-ylcarbamoyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 91016649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).