4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C22H23N9S2 — CID 118377601

IUPAC4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(SC4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23N9S2/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-12-26-22(17)33-14-5-7-30(10-14)18-15-6-8-32-21(15)25-11-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3
InChIKeyMGPMCLCIYYDECC-UHFFFAOYSA-N
MW477.62 g/mol
LogP3.93
Rot. Bonds5

About 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 118377601) has the molecular formula C22H23N9S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID118377601
Molecular FormulaC22H23N9S2
Molecular Weight477.62 g/mol
Exact Mass477.15
IUPAC Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(SC4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23N9S2/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-12-26-22(17)33-14-5-7-30(10-14)18-15-6-8-32-21(15)25-11-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3
InChIKeyMGPMCLCIYYDECC-UHFFFAOYSA-N
XLogP3.93
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 118377601) is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine is CCn1ncc(-c2nc3c(SC4CCN(c5ncnc6sccc56)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is MGPMCLCIYYDECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9S2/c1-4-31-13(2)16(9-27-31)19-28-17-20(29(19)3)24-12-26-22(17)33-14-5-7-30(10-14)18-15-6-8-32-21(15)25-11-23-18/h6,8-9,11-12,14H,4-5,7,10H2,1-3H3.
What are the key properties of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 477.62 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 118377601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).