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

C23H25N9OS — CID 90157952

IUPAC4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sc(C)cc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H25N9OS/c1-5-32-14(3)17(9-28-32)20-29-18-21(30(20)4)25-11-26-22(18)33-15-6-7-31(10-15)19-16-8-13(2)34-23(16)27-12-24-19/h8-9,11-12,15H,5-7,10H2,1-4H3
InChIKeySMKMVJITZFZUHT-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.53
Rot. Bonds5

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

4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine (PubChem CID 90157952) has the molecular formula C23H25N9OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
PubChem CID90157952
Molecular FormulaC23H25N9OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC Name4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
SMILESCCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sc(C)cc56)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H25N9OS/c1-5-32-14(3)17(9-28-32)20-29-18-21(30(20)4)25-11-26-22(18)33-15-6-7-31(10-15)19-16-8-13(2)34-23(16)27-12-24-19/h8-9,11-12,15H,5-7,10H2,1-4H3
InChIKeySMKMVJITZFZUHT-UHFFFAOYSA-N
XLogP3.53
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 53.53
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]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine (CID 90157952) is 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine is CCn1ncc(-c2nc3c(OC4CCN(c5ncnc6sc(C)cc56)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
The InChIKey is SMKMVJITZFZUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9OS/c1-5-32-14(3)17(9-28-32)20-29-18-21(30(20)4)25-11-26-22(18)33-15-6-7-31(10-15)19-16-8-13(2)34-23(16)27-12-24-19/h8-9,11-12,15H,5-7,10H2,1-4H3.
What are the key properties of 4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine?
4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine has a molecular weight of 475.58 g/mol, XLogP of 3.53, 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]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 90157952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).