4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C24H29N7O3S2 — CID 59592822

IUPAC4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(CCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H29N7O3S2/c1-36(32,33)31-9-7-29(8-10-31)6-5-17-15-21-22(35-17)24(30-11-13-34-14-12-30)27-23(26-21)18-3-2-4-20-19(18)16-25-28-20/h2-4,15-16H,5-14H2,1H3,(H,25,28)
InChIKeyBPRVEWDTGCDGPT-UHFFFAOYSA-N
MW527.68 g/mol
LogP2.19
Rot. Bonds6

About 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 59592822) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID59592822
Molecular FormulaC24H29N7O3S2
Molecular Weight527.68 g/mol
Exact Mass527.18
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(CCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H29N7O3S2/c1-36(32,33)31-9-7-29(8-10-31)6-5-17-15-21-22(35-17)24(30-11-13-34-14-12-30)27-23(26-21)18-3-2-4-20-19(18)16-25-28-20/h2-4,15-16H,5-14H2,1H3,(H,25,28)
InChIKeyBPRVEWDTGCDGPT-UHFFFAOYSA-N
XLogP2.19
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 59592822) is 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CCN(CCc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is BPRVEWDTGCDGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-36(32,33)31-9-7-29(8-10-31)6-5-17-15-21-22(35-17)24(30-11-13-34-14-12-30)27-23(26-21)18-3-2-4-20-19(18)16-25-28-20/h2-4,15-16H,5-14H2,1H3,(H,25,28).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 527.68 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 59592822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).