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

C22H29N7O2S — CID 90157764

IUPAC[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H29N7O2S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3
InChIKeyYMPNWOPBPIAKPI-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.67
Rot. Bonds5

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

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 90157764) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID90157764
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H29N7O2S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3
InChIKeyYMPNWOPBPIAKPI-UHFFFAOYSA-N
XLogP2.67
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 90157764) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(SC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YMPNWOPBPIAKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-4-29-14(2)17(11-25-29)19-26-18-20(27(19)3)23-13-24-21(18)32-16-5-8-28(12-16)22(30)15-6-9-31-10-7-15/h11,13,15-16H,4-10,12H2,1-3H3.
What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 455.59 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 90157764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).