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

C24H28N6O3S2 — CID 11634899

IUPAC4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
InChIKeyDVOPKOJKGXSSID-UHFFFAOYSA-N
MW512.66 g/mol
LogP2.75
Rot. Bonds5

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

4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11634899) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11634899
Molecular FormulaC24H28N6O3S2
Molecular Weight512.66 g/mol
Exact Mass512.17
IUPAC Name4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3
InChIKeyDVOPKOJKGXSSID-UHFFFAOYSA-N
XLogP2.75
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11634899) is 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is DVOPKOJKGXSSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-35(31,32)30-9-7-28(8-10-30)16-17-15-21-22(34-17)24(29-11-13-33-14-12-29)27-23(26-21)19-3-2-4-20-18(19)5-6-25-20/h2-6,15,25H,7-14,16H2,1H3.
What are the key properties of 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 512.66 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11634899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).