4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

C26H27N5OS — CID 42909519

IUPAC4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCCO5)CC4)c23)cc1
InChIInChI=1S/C26H27N5OS/c1-2-7-19(8-3-1)21-18-33-26-23(21)25(28-24(29-26)22-10-4-5-11-27-22)31-14-12-30(13-15-31)17-20-9-6-16-32-20/h1-5,7-8,10-11,18,20H,6,9,12-17H2
InChIKeyXKQKYUNZSKVFRB-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.72
Rot. Bonds5

About 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (PubChem CID 42909519) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
PubChem CID42909519
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCCO5)CC4)c23)cc1
InChIInChI=1S/C26H27N5OS/c1-2-7-19(8-3-1)21-18-33-26-23(21)25(28-24(29-26)22-10-4-5-11-27-22)31-14-12-30(13-15-31)17-20-9-6-16-32-20/h1-5,7-8,10-11,18,20H,6,9,12-17H2
InChIKeyXKQKYUNZSKVFRB-UHFFFAOYSA-N
XLogP4.72
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine (CID 42909519) is 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is c1ccc(-c2csc3nc(-c4ccccn4)nc(N4CCN(CC5CCCO5)CC4)c23)cc1.
What is the InChIKey of 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is XKQKYUNZSKVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-2-7-19(8-3-1)21-18-33-26-23(21)25(28-24(29-26)22-10-4-5-11-27-22)31-14-12-30(13-15-31)17-20-9-6-16-32-20/h1-5,7-8,10-11,18,20H,6,9,12-17H2.
What are the key properties of 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine?
4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 457.60 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 42909519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).