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

C20H24N8O4S2 — CID 59829226

IUPAC[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C20H24N8O4S2/c1-34(30,31)28-4-2-27(3-5-28)19(29)15-10-14-16(33-15)18(26-6-8-32-9-7-26)25-17(24-14)13-11-22-20(21)23-12-13/h10-12H,2-9H2,1H3,(H2,21,22,23)
InChIKeySFYMBOLGSPAAOT-UHFFFAOYSA-N
MW504.60 g/mol
LogP0.28
Rot. Bonds4

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

[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59829226) has the molecular formula C20H24N8O4S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59829226
Molecular FormulaC20H24N8O4S2
Molecular Weight504.60 g/mol
Exact Mass504.14
IUPAC Name[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C20H24N8O4S2/c1-34(30,31)28-4-2-27(3-5-28)19(29)15-10-14-16(33-15)18(26-6-8-32-9-7-26)25-17(24-14)13-11-22-20(21)23-12-13/h10-12H,2-9H2,1H3,(H2,21,22,23)
InChIKeySFYMBOLGSPAAOT-UHFFFAOYSA-N
XLogP0.28
TPSA147.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59829226) is [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SFYMBOLGSPAAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O4S2/c1-34(30,31)28-4-2-27(3-5-28)19(29)15-10-14-16(33-15)18(26-6-8-32-9-7-26)25-17(24-14)13-11-22-20(21)23-12-13/h10-12H,2-9H2,1H3,(H2,21,22,23).
What are the key properties of [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 504.60 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59829226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).