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

C20H25N7OS — CID 90158019

IUPACcyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(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
InChIKeyODZFSEQEKKXAAN-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.66
Rot. Bonds5

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

cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone (PubChem CID 90158019) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
PubChem CID90158019
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Namecyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(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
InChIKeyODZFSEQEKKXAAN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone (CID 90158019) is cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone is CCn1ncc(-c2nc3c(SC4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C.
What is the InChIKey of cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
The InChIKey is ODZFSEQEKKXAAN-UHFFFAOYSA-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.
What are the key properties of cyclopropyl-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone?
cyclopropyl-[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-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).