methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate

C25H31N5O3 — CID 167686509

IUPACmethyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(NC(=O)c2cnn3cc(-c4cccnc4)cc3c2NC(C)C)CC1
InChIInChI=1S/C25H31N5O3/c1-16(2)28-24-21(25(32)29-20-8-6-17(7-9-20)11-23(31)33-3)14-27-30-15-19(12-22(24)30)18-5-4-10-26-13-18/h4-5,10,12-17,20,28H,6-9,11H2,1-3H3,(H,29,32)
InChIKeyWHKUSFBYBZQHQE-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.07
Rot. Bonds7

About methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate

methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate (PubChem CID 167686509) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate
PubChem CID167686509
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Namemethyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(NC(=O)c2cnn3cc(-c4cccnc4)cc3c2NC(C)C)CC1
InChIInChI=1S/C25H31N5O3/c1-16(2)28-24-21(25(32)29-20-8-6-17(7-9-20)11-23(31)33-3)14-27-30-15-19(12-22(24)30)18-5-4-10-26-13-18/h4-5,10,12-17,20,28H,6-9,11H2,1-3H3,(H,29,32)
InChIKeyWHKUSFBYBZQHQE-UHFFFAOYSA-N
XLogP4.07
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate with MolForge

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Related Compounds

N-[4-(2-oxopropyl)cyclohexyl]-8-(propan-2-ylamino)-2-pyridin-4-ylimidazo[1,2-b]pyridazine-7-carboxamide
CID 167596091
1-benzyl-N-cyclopropyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9461304
methyl 2-[4-(furan-2-carbonylamino)cyclohexyl]acetate
CID 115270327
N-(4-ethylcyclohexyl)pyridine-3-carboxamide
CID 25237064
N-cyclohexyl-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 44761338
N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857425
methyl 4-[[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylate
CID 58063032
N-cyclopentyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9208931
[2-[[3-[3-carbamoyl-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazin-6-yl]phenyl]methylamino]-2-oxoethyl] acetate
CID 77487448
N-cycloheptyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9268455
N-(4,4-dimethylcyclohexyl)-5-[methyl(pyridin-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677712
6-(4-cyanophenyl)-4-(1-cyclopropylethylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77487439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate (CID 167686509) is methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate is COC(=O)CC1CCC(NC(=O)c2cnn3cc(-c4cccnc4)cc3c2NC(C)C)CC1.
What is the InChIKey of methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is WHKUSFBYBZQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16(2)28-24-21(25(32)29-20-8-6-17(7-9-20)11-23(31)33-3)14-27-30-15-19(12-22(24)30)18-5-4-10-26-13-18/h4-5,10,12-17,20,28H,6-9,11H2,1-3H3,(H,29,32).
What are the key properties of methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate?
methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 449.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(propan-2-ylamino)-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 167686509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).