8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C27H35N9O2 — CID 143846671

IUPAC8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnc3c(NC4CC4)cc(NC4CCC(NC(=O)[C@@H]5CCCN5)CC4)nn23)ccn1
InChIInChI=1S/C27H35N9O2/c1-16-13-20(10-12-28-16)34-27(38)23-15-30-25-22(31-17-4-5-17)14-24(35-36(23)25)32-18-6-8-19(9-7-18)33-26(37)21-3-2-11-29-21/h10,12-15,17-19,21,29,31H,2-9,11H2,1H3,(H,32,35)(H,33,37)(H,28,34,38)/t18?,19?,21-/m0/s1
InChIKeyMJMLMGORRGOAAO-GRERDSQWSA-N
MW517.64 g/mol
LogP2.85
Rot. Bonds8

About 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 143846671) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID143846671
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCc1cc(NC(=O)c2cnc3c(NC4CC4)cc(NC4CCC(NC(=O)[C@@H]5CCCN5)CC4)nn23)ccn1
InChIInChI=1S/C27H35N9O2/c1-16-13-20(10-12-28-16)34-27(38)23-15-30-25-22(31-17-4-5-17)14-24(35-36(23)25)32-18-6-8-19(9-7-18)33-26(37)21-3-2-11-29-21/h10,12-15,17-19,21,29,31H,2-9,11H2,1H3,(H,32,35)(H,33,37)(H,28,34,38)/t18?,19?,21-/m0/s1
InChIKeyMJMLMGORRGOAAO-GRERDSQWSA-N
XLogP2.85
TPSA137.37 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]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 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 143846671) is 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is Cc1cc(NC(=O)c2cnc3c(NC4CC4)cc(NC4CCC(NC(=O)[C@@H]5CCCN5)CC4)nn23)ccn1.
What is the InChIKey of 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is MJMLMGORRGOAAO-GRERDSQWSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-16-13-20(10-12-28-16)34-27(38)23-15-30-25-22(31-17-4-5-17)14-24(35-36(23)25)32-18-6-8-19(9-7-18)33-26(37)21-3-2-11-29-21/h10,12-15,17-19,21,29,31H,2-9,11H2,1H3,(H,32,35)(H,33,37)(H,28,34,38)/t18?,19?,21-/m0/s1.
What are the key properties of 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 517.64 g/mol, XLogP of 2.85, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-N-(2-methyl-4-pyridinyl)-6-[[4-[[(2S)-pyrrolidine-2-carbonyl]amino]cyclohexyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 143846671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).