[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone

C21H26N8OS — CID 176733468

IUPAC[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ncc(-c3cnc4c(N)c(C(=O)N5CCCCC5)sc4n3)cn2)CC1
InChIInChI=1S/C21H26N8OS/c1-27-7-9-29(10-8-27)21-24-11-14(12-25-21)15-13-23-17-16(22)18(31-19(17)26-15)20(30)28-5-3-2-4-6-28/h11-13H,2-10,22H2,1H3
InChIKeyZWHLHNTZIRJBHY-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.11
Rot. Bonds3

About [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone

[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone (PubChem CID 176733468) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone
PubChem CID176733468
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone
SMILESCN1CCN(c2ncc(-c3cnc4c(N)c(C(=O)N5CCCCC5)sc4n3)cn2)CC1
InChIInChI=1S/C21H26N8OS/c1-27-7-9-29(10-8-27)21-24-11-14(12-25-21)15-13-23-17-16(22)18(31-19(17)26-15)20(30)28-5-3-2-4-6-28/h11-13H,2-10,22H2,1H3
InChIKeyZWHLHNTZIRJBHY-UHFFFAOYSA-N
XLogP2.11
TPSA104.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone (CID 176733468) is [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone is CN1CCN(c2ncc(-c3cnc4c(N)c(C(=O)N5CCCCC5)sc4n3)cn2)CC1.
What is the InChIKey of [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone?
The InChIKey is ZWHLHNTZIRJBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-27-7-9-29(10-8-27)21-24-11-14(12-25-21)15-13-23-17-16(22)18(31-19(17)26-15)20(30)28-5-3-2-4-6-28/h11-13H,2-10,22H2,1H3.
What are the key properties of [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone?
[7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone has a molecular weight of 438.56 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]thieno[2,3-b]pyrazin-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 176733468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).