5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

C20H26N8O3S2 — CID 56833458

IUPAC5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-18(27-6-8-31-9-7-27)24-17(25-19(16)32-15)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23)
InChIKeyWPLCPVNQQBBJBA-UHFFFAOYSA-N
MW490.62 g/mol
LogP0.64
Rot. Bonds5

About 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine

5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (PubChem CID 56833458) has the molecular formula C20H26N8O3S2 and a molecular weight of 490.62 g/mol. Its IUPAC name is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
PubChem CID56833458
Molecular FormulaC20H26N8O3S2
Molecular Weight490.62 g/mol
Exact Mass490.16
IUPAC Name5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIInChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-18(27-6-8-31-9-7-27)24-17(25-19(16)32-15)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23)
InChIKeyWPLCPVNQQBBJBA-UHFFFAOYSA-N
XLogP0.64
TPSA130.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine (CID 56833458) is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1.
What is the InChIKey of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
The InChIKey is WPLCPVNQQBBJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S2/c1-33(29,30)28-4-2-26(3-5-28)13-15-10-16-18(27-6-8-31-9-7-27)24-17(25-19(16)32-15)14-11-22-20(21)23-12-14/h10-12H,2-9,13H2,1H3,(H2,21,22,23).
What are the key properties of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine?
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine has a molecular weight of 490.62 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 56833458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).