[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

C26H29N7OS — CID 59262689

IUPAC[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1
InChIInChI=1S/C26H29N7OS/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30)
InChIKeyRIORUEDRFVOBNV-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.39
Rot. Bonds4

About [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone

[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (PubChem CID 59262689) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
PubChem CID59262689
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone
SMILESCN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1
InChIInChI=1S/C26H29N7OS/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30)
InChIKeyRIORUEDRFVOBNV-UHFFFAOYSA-N
XLogP3.39
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone (CID 59262689) is [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is CN1CCN(c2cccc(Nc3ncc4ccc5sc(C(=O)N6CCNCC6)cc5c4n3)c2)CC1.
What is the InChIKey of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
The InChIKey is RIORUEDRFVOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c1-31-11-13-32(14-12-31)20-4-2-3-19(15-20)29-26-28-17-18-5-6-22-21(24(18)30-26)16-23(35-22)25(34)33-9-7-27-8-10-33/h2-6,15-17,27H,7-14H2,1H3,(H,28,29,30).
What are the key properties of [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone?
[2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone has a molecular weight of 487.63 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylpiperazin-1-yl)anilino]thieno[2,3-h]quinazolin-8-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 59262689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).