4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine

C20H25N7O3S2 — CID 71811612

IUPAC4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cncnc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C20H25N7O3S2/c1-32(28,29)27-4-2-25(3-5-27)12-16-13-31-19-17(15-10-21-14-22-11-15)23-20(24-18(16)19)26-6-8-30-9-7-26/h10-11,13-14H,2-9,12H2,1H3
InChIKeyVFDXWHVZENWDNL-UHFFFAOYSA-N
MW475.60 g/mol
LogP1.06
Rot. Bonds5

About 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine

4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 71811612) has the molecular formula C20H25N7O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine
PubChem CID71811612
Molecular FormulaC20H25N7O3S2
Molecular Weight475.60 g/mol
Exact Mass475.15
IUPAC Name4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2csc3c(-c4cncnc4)nc(N4CCOCC4)nc23)CC1
InChIInChI=1S/C20H25N7O3S2/c1-32(28,29)27-4-2-25(3-5-27)12-16-13-31-19-17(15-10-21-14-22-11-15)23-20(24-18(16)19)26-6-8-30-9-7-26/h10-11,13-14H,2-9,12H2,1H3
InChIKeyVFDXWHVZENWDNL-UHFFFAOYSA-N
XLogP1.06
TPSA104.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine (CID 71811612) is 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine is CS(=O)(=O)N1CCN(Cc2csc3c(-c4cncnc4)nc(N4CCOCC4)nc23)CC1.
What is the InChIKey of 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine?
The InChIKey is VFDXWHVZENWDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S2/c1-32(28,29)27-4-2-25(3-5-27)12-16-13-31-19-17(15-10-21-14-22-11-15)23-20(24-18(16)19)26-6-8-30-9-7-26/h10-11,13-14H,2-9,12H2,1H3.
What are the key properties of 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine?
4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 475.60 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-pyrimidin-5-ylthieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 71811612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).