N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide

C19H24FN9O2 — CID 135128896

IUPACN-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F
InChIInChI=1S/C19H24FN9O2/c1-6-14(30)28(4)13-9-29(7-11(13)20)19-23-16(15-17(24-19)26(2)10-21-15)22-12-8-27(3)25-18(12)31-5/h6,8,10-11,13H,1,7,9H2,2-5H3,(H,22,23,24)
InChIKeyVCFGPIHFGUGSJR-UHFFFAOYSA-N
MW429.46 g/mol
LogP1.02
Rot. Bonds6

About N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide

N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide (PubChem CID 135128896) has the molecular formula C19H24FN9O2 and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
PubChem CID135128896
Molecular FormulaC19H24FN9O2
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC NameN-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)C1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F
InChIInChI=1S/C19H24FN9O2/c1-6-14(30)28(4)13-9-29(7-11(13)20)19-23-16(15-17(24-19)26(2)10-21-15)22-12-8-27(3)25-18(12)31-5/h6,8,10-11,13H,1,7,9H2,2-5H3,(H,22,23,24)
InChIKeyVCFGPIHFGUGSJR-UHFFFAOYSA-N
XLogP1.02
TPSA106.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687
9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
CID 145187293
N-[1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 123823380
N-[(3R,4R)-1-[9-ethyl-6-[[3-methoxy-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]purin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073694
2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol
CID 175886516
5-[2-[2-[4-[[2-[(3R,4R)-3-fluoro-4-(prop-2-enoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]-N-methyl-2-phenyl-2H-1,3,4-thiadiazole-3-carboxamide
CID 176613381
2-[(3S,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-7-methylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 135225992
2-[[[8-cyclopropyl-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]-[(6-methyl-1H-benzimidazol-2-yl)methyl]amino]methyl]-N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 172547504
N-[1-[7-methoxy-4-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidin-3-yl]prop-2-enamide
CID 135225981
tert-butyl N-[5-[4-[[2-[(3R,4R)-3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]pentyl]carbamate
CID 167457901

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?
The IUPAC name of 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) is N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)C1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F.
What is the InChIKey of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?
The InChIKey is VCFGPIHFGUGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN9O2/c1-6-14(30)28(4)13-9-29(7-11(13)20)19-23-16(15-17(24-19)26(2)10-21-15)22-12-8-27(3)25-18(12)31-5/h6,8,10-11,13H,1,7,9H2,2-5H3,(H,22,23,24).
What are the key properties of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?
N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide has a molecular weight of 429.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 135128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).