[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone

C20H22ClN7O — CID 90158738

IUPAC[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCCn1c(-c2cncc(Cl)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H22ClN7O/c1-2-28-18(13-7-14(21)9-22-8-13)26-16-17(23-11-24-19(16)28)25-15-5-6-27(10-15)20(29)12-3-4-12/h7-9,11-12,15H,2-6,10H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyOLJCGTWFJRUJHM-HNNXBMFYSA-N
MW411.90 g/mol
LogP2.98
Rot. Bonds5

About [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone

[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 90158738) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID90158738
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC Name[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone
SMILESCCn1c(-c2cncc(Cl)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H22ClN7O/c1-2-28-18(13-7-14(21)9-22-8-13)26-16-17(23-11-24-19(16)28)25-15-5-6-27(10-15)20(29)12-3-4-12/h7-9,11-12,15H,2-6,10H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyOLJCGTWFJRUJHM-HNNXBMFYSA-N
XLogP2.98
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

cyclopropyl-[3-[[9-ethyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90159114
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone;N-(2-hydroxyethyl)formamide
CID 144626878
[(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-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168617
cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168966
(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168851
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 90168943
(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 [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone (CID 90158738) is [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone is CCn1c(-c2cncc(Cl)c2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is OLJCGTWFJRUJHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-2-28-18(13-7-14(21)9-22-8-13)26-16-17(23-11-24-19(16)28)25-15-5-6-27(10-15)20(29)12-3-4-12/h7-9,11-12,15H,2-6,10H2,1H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone?
[(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 411.90 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[8-(5-chloro-3-pyridinyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 90158738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).