cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C20H24N8O — CID 90168938

IUPACcyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyDADGJAZOHPBTCZ-HNNXBMFYSA-N
MW392.47 g/mol
LogP2.03
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168938) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168938
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Namecyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1
InChIKeyDADGJAZOHPBTCZ-HNNXBMFYSA-N
XLogP2.03
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

cyclopropyl-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168602
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
CID 90168876
cyclobutyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168940
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 121483559
1-[(3S)-3-[[9-methyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168642
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168824
1-[(3S)-3-[[8-(2-methylpyrimidin-5-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168839
1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168840
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168937
(3,3-difluorocyclobutyl)-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168942
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 121483558
1-[4-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]propan-1-one
CID 155555258

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168938) is cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is DADGJAZOHPBTCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N8O/c1-3-28-18(14-8-21-12(2)22-9-14)26-16-17(23-11-24-19(16)28)25-15-6-7-27(10-15)20(29)13-4-5-13/h8-9,11,13,15H,3-7,10H2,1-2H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 392.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).