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

C25H40N6O3 — CID 145187327

IUPACbut-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one
SMILESC=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(C)c2c1=O
InChIInChI=1S/C19H28N6O2.C4H6O.C2H6/c1-6-8-9-13(7-2)25-11-14(16-17(19(25)26)23(3)12-20-16)21-15-10-24(4)22-18(15)27-5;1-3-4(2)5;1-2/h10-13,21H,6-9H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyFXYJIUCWCKKVEF-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.15
Rot. Bonds9

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

but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one (PubChem CID 145187327) has the molecular formula C25H40N6O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Namebut-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one
PubChem CID145187327
Molecular FormulaC25H40N6O3
Molecular Weight472.63 g/mol
Exact Mass472.32
IUPAC Namebut-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one
SMILESC=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(C)c2c1=O
InChIInChI=1S/C19H28N6O2.C4H6O.C2H6/c1-6-8-9-13(7-2)25-11-14(16-17(19(25)26)23(3)12-20-16)21-15-10-24(4)22-18(15)27-5;1-3-4(2)5;1-2/h10-13,21H,6-9H2,1-5H3;3H,1H2,2H3;1-2H3
InChIKeyFXYJIUCWCKKVEF-UHFFFAOYSA-N
XLogP5.15
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.15
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;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one with MolForge

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Related Compounds

3-ethyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-[(3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]imidazo[4,5-c]pyridin-4-one
CID 135229310
3-cyclopropyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-[(3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]imidazo[4,5-c]pyridin-4-one;ethane
CID 145187472
3-cyclobutyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-[(3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]imidazo[4,5-c]pyridin-4-one
CID 135226008
N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
CID 135128896
3-chloro-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-[(3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]imidazo[1,2-c]pyrimidin-5-one
CID 122692508
N-[3-[[3-(1-bicyclo[1.1.1]pentanyl)-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]prop-2-enamide;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-3-ethyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-4-one
CID 159803412
3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
CID 122692677
3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
CID 122692669
5-bromo-N-(3-methoxy-1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 126505481
3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
CID 135225930
(2R)-2-bromo-N-(3-methoxy-1-methylpyrazol-4-yl)propanamide
CID 129452314
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)heptanoate
CID 175033315

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one?
The IUPAC name of but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one (CID 145187327) is but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one?
The canonical SMILES for but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one is C=CC(C)=O.CC.CCCCC(CC)n1cc(Nc2cn(C)nc2OC)c2ncn(C)c2c1=O.
What is the InChIKey of but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one?
The InChIKey is FXYJIUCWCKKVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.C4H6O.C2H6/c1-6-8-9-13(7-2)25-11-14(16-17(19(25)26)23(3)12-20-16)21-15-10-24(4)22-18(15)27-5;1-3-4(2)5;1-2/h10-13,21H,6-9H2,1-5H3;3H,1H2,2H3;1-2H3.
What are the key properties of but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one?
but-3-en-2-one;ethane;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one has a molecular weight of 472.63 g/mol, XLogP of 5.15, 9 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;5-heptan-3-yl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 145187327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).