3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one

C21H27N7O3 — CID 122692677

IUPAC3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(n2cc(Nc3cn(C)nc3OC)c3ncc(CC)n3c2=O)C1
InChIInChI=1S/C21H27N7O3/c1-5-14-10-22-19-16(23-17-12-25(3)24-20(17)31-4)13-27(21(30)28(14)19)15-8-7-9-26(11-15)18(29)6-2/h6,10,12-13,15,23H,2,5,7-9,11H2,1,3-4H3
InChIKeyVUTIOHWPTPMXMS-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.89
Rot. Bonds6

About 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one

3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one (PubChem CID 122692677) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
PubChem CID122692677
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(n2cc(Nc3cn(C)nc3OC)c3ncc(CC)n3c2=O)C1
InChIInChI=1S/C21H27N7O3/c1-5-14-10-22-19-16(23-17-12-25(3)24-20(17)31-4)13-27(21(30)28(14)19)15-8-7-9-26(11-15)18(29)6-2/h6,10,12-13,15,23H,2,5,7-9,11H2,1,3-4H3
InChIKeyVUTIOHWPTPMXMS-UHFFFAOYSA-N
XLogP1.89
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 91668194
N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073560
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[(3R,4R)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073727
N-[(3S,4S)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 125385732
N-[(3R,4S)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073565
N-[(3R,4S)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073586
N-[(3R,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
N-[(3R,4S)-1-[9-ethyl-6-[(3-methoxy-1-methylpyrazol-4-yl)amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073728
N-[(3R,4R)-1-[4-[[1-[2-(dimethylamino)ethyl]-3-methoxypyrazol-4-yl]amino]-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 122690476
N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 122690486
N-[(3R,4R)-1-[7-ethyl-4-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 122690487

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 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) is 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one is C=CC(=O)N1CCCC(n2cc(Nc3cn(C)nc3OC)c3ncc(CC)n3c2=O)C1.
What is the InChIKey of 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The InChIKey is VUTIOHWPTPMXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-5-14-10-22-19-16(23-17-12-25(3)24-20(17)31-4)13-27(21(30)28(14)19)15-8-7-9-26(11-15)18(29)6-2/h6,10,12-13,15,23H,2,5,7-9,11H2,1,3-4H3.
What are the key properties of 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 425.49 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 122692677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).