[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone

C24H30N6OS — CID 3197456

IUPAC[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C24H30N6OS/c1-15-27-21(29-9-11-30(12-10-29)23(31)18-14-25-7-8-26-18)20-17-6-5-16(24(2,3)4)13-19(17)32-22(20)28-15/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyDRVLLSDALMRNTM-UHFFFAOYSA-N
MW450.61 g/mol
LogP3.90
Rot. Bonds2

About [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone

[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 3197456) has the molecular formula C24H30N6OS and a molecular weight of 450.61 g/mol. Its IUPAC name is [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
PubChem CID3197456
Molecular FormulaC24H30N6OS
Molecular Weight450.61 g/mol
Exact Mass450.22
IUPAC Name[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone
SMILESCc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3
InChIInChI=1S/C24H30N6OS/c1-15-27-21(29-9-11-30(12-10-29)23(31)18-14-25-7-8-26-18)20-17-6-5-16(24(2,3)4)13-19(17)32-22(20)28-15/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyDRVLLSDALMRNTM-UHFFFAOYSA-N
XLogP3.90
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone (CID 3197456) is [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone is Cc1nc(N2CCN(C(=O)c3cnccn3)CC2)c2c3c(sc2n1)CC(C(C)(C)C)CC3.
What is the InChIKey of [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is DRVLLSDALMRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6OS/c1-15-27-21(29-9-11-30(12-10-29)23(31)18-14-25-7-8-26-18)20-17-6-5-16(24(2,3)4)13-19(17)32-22(20)28-15/h7-8,14,16H,5-6,9-13H2,1-4H3.
What are the key properties of [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone?
[4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 450.61 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-tert-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 3197456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).