1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one

C23H25N7O4S2 — CID 24993552

IUPAC1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C(=O)C1
InChIInChI=1S/C23H25N7O4S2/c1-36(32,33)30-6-5-29(20(31)14-30)13-15-11-19-21(35-15)23(28-7-9-34-10-8-28)26-22(25-19)16-3-2-4-18-17(16)12-24-27-18/h2-4,11-12H,5-10,13-14H2,1H3,(H,24,27)
InChIKeyUWGNCLDVQNASAX-UHFFFAOYSA-N
MW527.63 g/mol
LogP1.67
Rot. Bonds5

About 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one

1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one (PubChem CID 24993552) has the molecular formula C23H25N7O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
PubChem CID24993552
Molecular FormulaC23H25N7O4S2
Molecular Weight527.63 g/mol
Exact Mass527.14
IUPAC Name1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C(=O)C1
InChIInChI=1S/C23H25N7O4S2/c1-36(32,33)30-6-5-29(20(31)14-30)13-15-11-19-21(35-15)23(28-7-9-34-10-8-28)26-22(25-19)16-3-2-4-18-17(16)12-24-27-18/h2-4,11-12H,5-10,13-14H2,1H3,(H,24,27)
InChIKeyUWGNCLDVQNASAX-UHFFFAOYSA-N
XLogP1.67
TPSA124.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one?
The IUPAC name of 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one (CID 24993552) is 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C(=O)C1.
What is the InChIKey of 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one?
The InChIKey is UWGNCLDVQNASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S2/c1-36(32,33)30-6-5-29(20(31)14-30)13-15-11-19-21(35-15)23(28-7-9-34-10-8-28)26-22(25-19)16-3-2-4-18-17(16)12-24-27-18/h2-4,11-12H,5-10,13-14H2,1H3,(H,24,27).
What are the key properties of 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one?
1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one has a molecular weight of 527.63 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 24993552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).