2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

C26H34FN9O3 — CID 70827856

IUPAC2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCN(C)CCOC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C26H34FN9O3/c1-35(2)11-12-39-26(38)33-18-7-5-17(6-8-18)31-23-14-20(30-16-3-4-16)24-29-15-21(36(24)34-23)25(37)32-19-9-10-28-22(27)13-19/h9-10,13-18,30H,3-8,11-12H2,1-2H3,(H,31,34)(H,33,38)(H,28,32,37)
InChIKeyPHBIMITZXXGRIW-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.10
Rot. Bonds10

About 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate

2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (PubChem CID 70827856) has the molecular formula C26H34FN9O3 and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
PubChem CID70827856
Molecular FormulaC26H34FN9O3
Molecular Weight539.62 g/mol
Exact Mass539.28
IUPAC Name2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate
SMILESCN(C)CCOC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1
InChIInChI=1S/C26H34FN9O3/c1-35(2)11-12-39-26(38)33-18-7-5-17(6-8-18)31-23-14-20(30-16-3-4-16)24-29-15-21(36(24)34-23)25(37)32-19-9-10-28-22(27)13-19/h9-10,13-18,30H,3-8,11-12H2,1-2H3,(H,31,34)(H,33,38)(H,28,32,37)
InChIKeyPHBIMITZXXGRIW-UHFFFAOYSA-N
XLogP3.10
TPSA137.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate (CID 70827856) is 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is CN(C)CCOC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(F)c4)n3n2)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
The InChIKey is PHBIMITZXXGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN9O3/c1-35(2)11-12-39-26(38)33-18-7-5-17(6-8-18)31-23-14-20(30-16-3-4-16)24-29-15-21(36(24)34-23)25(37)32-19-9-10-28-22(27)13-19/h9-10,13-18,30H,3-8,11-12H2,1-2H3,(H,31,34)(H,33,38)(H,28,32,37).
What are the key properties of 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate?
2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate has a molecular weight of 539.62 g/mol, XLogP of 3.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[4-[[8-(cyclopropylamino)-3-[(2-fluoro-4-pyridinyl)carbamoyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 70827856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).