but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one

C26H42N6O3 — CID 145187404

IUPACbut-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one
SMILESC=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(CC)c2c1=O
InChIInChI=1S/C20H30N6O2.C4H6O.C2H6/c1-6-9-10-14(7-2)26-12-15(22-16-11-24(4)23-19(16)28-5)17-18(20(26)27)25(8-3)13-21-17;1-3-4(2)5;1-2/h11-14,22H,6-10H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyDULCWHALVHQEQT-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.63
Rot. Bonds10

About but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one

but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one (PubChem CID 145187404) has the molecular formula C26H42N6O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Namebut-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one
PubChem CID145187404
Molecular FormulaC26H42N6O3
Molecular Weight486.66 g/mol
Exact Mass486.33
IUPAC Namebut-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one
SMILESC=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(CC)c2c1=O
InChIInChI=1S/C20H30N6O2.C4H6O.C2H6/c1-6-9-10-14(7-2)26-12-15(22-16-11-24(4)23-19(16)28-5)17-18(20(26)27)25(8-3)13-21-17;1-3-4(2)5;1-2/h11-14,22H,6-10H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyDULCWHALVHQEQT-UHFFFAOYSA-N
XLogP5.63
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one?
The IUPAC name of but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one (CID 145187404) is but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one is C=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(CC)c2c1=O.
What is the InChIKey of but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one?
The InChIKey is DULCWHALVHQEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.C4H6O.C2H6/c1-6-9-10-14(7-2)26-12-15(22-16-11-24(4)23-19(16)28-5)17-18(20(26)27)25(8-3)13-21-17;1-3-4(2)5;1-2/h11-14,22H,6-10H2,1-5H3;3H,1H2,2H3;1-2H3.
What are the key properties of but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one?
but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one has a molecular weight of 486.66 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-one;ethane;3-ethyl-5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 145187404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).