9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine

C20H27FN8O — CID 145187293

IUPAC9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
SMILESCOc1nn(C)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2CCC1CCC1
InChIInChI=1S/C20H27FN8O/c1-27-11-15(19(26-27)30-2)23-17-16-18(25-20(24-17)28-9-7-14(21)10-28)29(12-22-16)8-6-13-4-3-5-13/h11-14H,3-10H2,1-2H3,(H,23,24,25)
InChIKeyHETSZWZSGZJSFM-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.05
Rot. Bonds7

About 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine

9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine (PubChem CID 145187293) has the molecular formula C20H27FN8O and a molecular weight of 414.49 g/mol. Its IUPAC name is 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine.

Molecular Properties

Compound Name9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
PubChem CID145187293
Molecular FormulaC20H27FN8O
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC Name9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine
SMILESCOc1nn(C)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2CCC1CCC1
InChIInChI=1S/C20H27FN8O/c1-27-11-15(19(26-27)30-2)23-17-16-18(25-20(24-17)28-9-7-14(21)10-28)29(12-22-16)8-6-13-4-3-5-13/h11-14H,3-10H2,1-2H3,(H,23,24,25)
InChIKeyHETSZWZSGZJSFM-UHFFFAOYSA-N
XLogP3.05
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[2-[4-[[2-[(3R)-3-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]ethoxy]ethoxy]ethanol
CID 175886516
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
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
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
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
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
[(3R,4R)-4-fluoro-1-[6-[[1-(2-hydroxyethyl)-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]pyrrolidin-3-yl] carbamate
CID 175886687
tert-butyl N-[5-[4-[[9-tert-butyl-2-[(3S)-3-fluoropyrrolidin-1-yl]purin-6-yl]amino]-3-ethylpyrazol-1-yl]pentyl]carbamate
CID 167458020
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,4S)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073635
2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide
CID 144847934
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

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine?
The IUPAC name of 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine (CID 145187293) is 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine.
What is the SMILES notation for 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine?
The canonical SMILES for 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine is COc1nn(C)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2CCC1CCC1.
What is the InChIKey of 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine?
The InChIKey is HETSZWZSGZJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8O/c1-27-11-15(19(26-27)30-2)23-17-16-18(25-20(24-17)28-9-7-14(21)10-28)29(12-22-16)8-6-13-4-3-5-13/h11-14H,3-10H2,1-2H3,(H,23,24,25).
What are the key properties of 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine?
9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine has a molecular weight of 414.49 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclobutylethyl)-2-(3-fluoropyrrolidin-1-yl)-N-(3-methoxy-1-methylpyrazol-4-yl)purin-6-amine is sourced from PubChem (CID 145187293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).