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

C25H32ClN9O2 — CID 87573904

IUPACN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN[C@H](C)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C25H32ClN9O2/c1-14(27-2)24(36)32-17-7-5-16(6-8-17)31-22-12-19(30-15-3-4-15)23-29-13-20(35(23)34-22)25(37)33-18-9-10-28-21(26)11-18/h9-17,27,30H,3-8H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37)/t14-,16?,17?/m1/s1
InChIKeyZXLBJTQLIFDYNA-ODIFPOPNSA-N
MW526.05 g/mol
LogP3.05
Rot. Bonds9

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

N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 87573904) has the molecular formula C25H32ClN9O2 and a molecular weight of 526.05 g/mol. Its IUPAC name is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID87573904
Molecular FormulaC25H32ClN9O2
Molecular Weight526.05 g/mol
Exact Mass525.24
IUPAC NameN-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCN[C@H](C)C(=O)NC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccnc(Cl)c4)n3n2)CC1
InChIInChI=1S/C25H32ClN9O2/c1-14(27-2)24(36)32-17-7-5-16(6-8-17)31-22-12-19(30-15-3-4-15)23-29-13-20(35(23)34-22)25(37)33-18-9-10-28-21(26)11-18/h9-17,27,30H,3-8H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37)/t14-,16?,17?/m1/s1
InChIKeyZXLBJTQLIFDYNA-ODIFPOPNSA-N
XLogP3.05
TPSA137.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.05
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 87573904) is N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CN[C@H](C)C(=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-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZXLBJTQLIFDYNA-ODIFPOPNSA-N. The full InChI is InChI=1S/C25H32ClN9O2/c1-14(27-2)24(36)32-17-7-5-16(6-8-17)31-22-12-19(30-15-3-4-15)23-29-13-20(35(23)34-22)25(37)33-18-9-10-28-21(26)11-18/h9-17,27,30H,3-8H2,1-2H3,(H,31,34)(H,32,36)(H,28,33,37)/t14-,16?,17?/m1/s1.
What are the key properties of N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 526.05 g/mol, XLogP of 3.05, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-pyridinyl)-8-(cyclopropylamino)-6-[[4-[[(2R)-2-(methylamino)propanoyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 87573904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).