3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol

C22H27N5O4S2 — CID 71811610

IUPAC3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C22H27N5O4S2/c1-33(29,30)27-7-5-25(6-8-27)14-17-15-32-21-19(16-3-2-4-18(28)13-16)23-22(24-20(17)21)26-9-11-31-12-10-26/h2-4,13,15,28H,5-12,14H2,1H3
InChIKeyVLPXZFVSAAENBN-UHFFFAOYSA-N
MW489.62 g/mol
LogP1.98
Rot. Bonds5

About 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol

3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol (PubChem CID 71811610) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol
PubChem CID71811610
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C22H27N5O4S2/c1-33(29,30)27-7-5-25(6-8-27)14-17-15-32-21-19(16-3-2-4-18(28)13-16)23-22(24-20(17)21)26-9-11-31-12-10-26/h2-4,13,15,28H,5-12,14H2,1H3
InChIKeyVLPXZFVSAAENBN-UHFFFAOYSA-N
XLogP1.98
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol?
The IUPAC name of 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol (CID 71811610) is 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol is CS(=O)(=O)N1CCN(Cc2csc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol?
The InChIKey is VLPXZFVSAAENBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-33(29,30)27-7-5-25(6-8-27)14-17-15-32-21-19(16-3-2-4-18(28)13-16)23-22(24-20(17)21)26-9-11-31-12-10-26/h2-4,13,15,28H,5-12,14H2,1H3.
What are the key properties of 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol?
3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol has a molecular weight of 489.62 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl]phenol is sourced from PubChem (CID 71811610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).