N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C26H33ClN8O2 — CID 87580669

IUPACN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)CC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H33ClN8O2/c1-15(2)11-24(36)32-18-7-5-17(6-8-18)31-23-13-20(30-16-3-4-16)25-29-14-21(35(25)34-23)26(37)33-19-9-10-28-22(27)12-19/h9-10,12-18,30H,3-8,11H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37)
InChIKeyRECHZDKYUUAVKE-UHFFFAOYSA-N
MW525.06 g/mol
LogP4.49
Rot. Bonds9

About N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87580669) has the molecular formula C26H33ClN8O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID87580669
Molecular FormulaC26H33ClN8O2
Molecular Weight525.06 g/mol
Exact Mass524.24
IUPAC NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)CC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C26H33ClN8O2/c1-15(2)11-24(36)32-18-7-5-17(6-8-18)31-23-13-20(30-16-3-4-16)25-29-14-21(35(25)34-23)26(37)33-19-9-10-28-22(27)12-19/h9-10,12-18,30H,3-8,11H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37)
InChIKeyRECHZDKYUUAVKE-UHFFFAOYSA-N
XLogP4.49
TPSA125.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.06
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 87580669) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CC(C)CC(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1.
What is the InChIKey of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is RECHZDKYUUAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O2/c1-15(2)11-24(36)32-18-7-5-17(6-8-18)31-23-13-20(30-16-3-4-16)25-29-14-21(35(25)34-23)26(37)33-19-9-10-28-22(27)12-19/h9-10,12-18,30H,3-8,11H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37).
What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 525.06 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-(3-methylbutanoylamino)cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87580669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).