1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C18H28N6O — CID 121483567

IUPAC1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(CC(C)C)n3CC)C1
InChIInChI=1S/C18H28N6O/c1-5-15(25)23-8-7-13(10-23)21-17-16-18(20-11-19-17)24(6-2)14(22-16)9-12(3)4/h11-13H,5-10H2,1-4H3,(H,19,20,21)/t13-/m0/s1
InChIKeyQALKCKKNCJAETK-ZDUSSCGKSA-N
MW344.46 g/mol
LogP2.47
Rot. Bonds6

About 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 121483567) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID121483567
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(CC(C)C)n3CC)C1
InChIInChI=1S/C18H28N6O/c1-5-15(25)23-8-7-13(10-23)21-17-16-18(20-11-19-17)24(6-2)14(22-16)9-12(3)4/h11-13H,5-10H2,1-4H3,(H,19,20,21)/t13-/m0/s1
InChIKeyQALKCKKNCJAETK-ZDUSSCGKSA-N
XLogP2.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168747
1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 74763352
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168630
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
CID 134402257
cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168966
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 90168621
[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 90158012
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
(1-aminocyclopropyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168896

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 121483567) is 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(CC(C)C)n3CC)C1.
What is the InChIKey of 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QALKCKKNCJAETK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28N6O/c1-5-15(25)23-8-7-13(10-23)21-17-16-18(20-11-19-17)24(6-2)14(22-16)9-12(3)4/h11-13H,5-10H2,1-4H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121483567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).