cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone

C20H25N7OS — CID 90166621

IUPACcyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H25N7OS/c1-4-27-12(2)15(9-23-27)17-24-16-18(25(17)3)21-11-22-19(16)29-14-7-8-26(10-14)20(28)13-5-6-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyODZFSEQEKKXAAN-AWEZNQCLSA-N
MW411.54 g/mol
LogP2.66
Rot. Bonds5

About cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone (PubChem CID 90166621) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
PubChem CID90166621
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Namecyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H25N7OS/c1-4-27-12(2)15(9-23-27)17-24-16-18(25(17)3)21-11-22-19(16)29-14-7-8-26(10-14)20(28)13-5-6-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1
InChIKeyODZFSEQEKKXAAN-AWEZNQCLSA-N
XLogP2.66
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90166620
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-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168840
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90157764
(S)-cyclopropyl(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)methanone
CID 90158019
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)propan-1-one
CID 90158054
(S)-ethyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158055
(S)-isobutyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158137
(S)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-((1-(pyrimidin-4-yl)pyrrolidin-3-yl)thio)-9H-purine
CID 90158367
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidin-1-yl)propan-1-one
CID 90158499
(S)-tert-butyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidine-1-carboxylate
CID 90158912

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone (CID 90166621) is cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone is CCn1ncc(-c2nc3c(S[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C.
What is the InChIKey of cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The InChIKey is ODZFSEQEKKXAAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-4-27-12(2)15(9-23-27)17-24-16-18(25(17)3)21-11-22-19(16)29-14-7-8-26(10-14)20(28)13-5-6-13/h9,11,13-14H,4-8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone has a molecular weight of 411.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).