2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one

C31H41N9OS — CID 67938840

IUPAC2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one
SMILESO=c1c2cc(CCCCN3CCN(c4ncccn4)CC3)sc2ccn1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H41N9OS/c41-29-27-25-26(7-1-2-13-36-17-21-39(22-18-36)30-32-9-5-10-33-30)42-28(27)8-16-38(29)15-4-3-14-37-19-23-40(24-20-37)31-34-11-6-12-35-31/h5-6,8-12,16,25H,1-4,7,13-15,17-24H2
InChIKeyXPCILAAAXMTJFH-UHFFFAOYSA-N
MW587.80 g/mol
LogP3.39
Rot. Bonds12

About 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one

2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one (PubChem CID 67938840) has the molecular formula C31H41N9OS and a molecular weight of 587.80 g/mol. Its IUPAC name is 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one
PubChem CID67938840
Molecular FormulaC31H41N9OS
Molecular Weight587.80 g/mol
Exact Mass587.32
IUPAC Name2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one
SMILESO=c1c2cc(CCCCN3CCN(c4ncccn4)CC3)sc2ccn1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C31H41N9OS/c41-29-27-25-26(7-1-2-13-36-17-21-39(22-18-36)30-32-9-5-10-33-30)42-28(27)8-16-38(29)15-4-3-14-37-19-23-40(24-20-37)31-34-11-6-12-35-31/h5-6,8-12,16,25H,1-4,7,13-15,17-24H2
InChIKeyXPCILAAAXMTJFH-UHFFFAOYSA-N
XLogP3.39
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one (CID 67938840) is 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one is O=c1c2cc(CCCCN3CCN(c4ncccn4)CC3)sc2ccn1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is XPCILAAAXMTJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9OS/c41-29-27-25-26(7-1-2-13-36-17-21-39(22-18-36)30-32-9-5-10-33-30)42-28(27)8-16-38(29)15-4-3-14-37-19-23-40(24-20-37)31-34-11-6-12-35-31/h5-6,8-12,16,25H,1-4,7,13-15,17-24H2.
What are the key properties of 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one?
2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 587.80 g/mol, XLogP of 3.39, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 67938840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).