2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one

C51H62N8OS2 — CID 150801178

IUPAC2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1
InChIInChI=1S/C51H62N8OS2/c1-31(33-11-15-35(16-12-33)41-19-21-43(61-41)39-23-25-52-46(56-39)54-37-27-48(3,4)58-49(5,6)28-37)45(60)32(2)34-13-17-36(18-14-34)42-20-22-44(62-42)40-24-26-53-47(57-40)55-38-29-50(7,8)59-51(9,10)30-38/h11-26,31-32,37-38,58-59H,27-30H2,1-10H3,(H,52,54,56)(H,53,55,57)
InChIKeyKFWXYNQYKPKHKK-UHFFFAOYSA-N
MW867.25 g/mol
LogP11.98
Rot. Bonds12

About 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one

2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one (PubChem CID 150801178) has the molecular formula C51H62N8OS2 and a molecular weight of 867.25 g/mol. Its IUPAC name is 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one
PubChem CID150801178
Molecular FormulaC51H62N8OS2
Molecular Weight867.25 g/mol
Exact Mass866.45
IUPAC Name2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1
InChIInChI=1S/C51H62N8OS2/c1-31(33-11-15-35(16-12-33)41-19-21-43(61-41)39-23-25-52-46(56-39)54-37-27-48(3,4)58-49(5,6)28-37)45(60)32(2)34-13-17-36(18-14-34)42-20-22-44(62-42)40-24-26-53-47(57-40)55-38-29-50(7,8)59-51(9,10)30-38/h11-26,31-32,37-38,58-59H,27-30H2,1-10H3,(H,52,54,56)(H,53,55,57)
InChIKeyKFWXYNQYKPKHKK-UHFFFAOYSA-N
XLogP11.98
TPSA116.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.25
LogP ≤ 511.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one (CID 150801178) is 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1)c1ccc(-c2ccc(-c3ccnc(NC4CC(C)(C)NC(C)(C)C4)n3)s2)cc1.
What is the InChIKey of 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one?
The InChIKey is KFWXYNQYKPKHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62N8OS2/c1-31(33-11-15-35(16-12-33)41-19-21-43(61-41)39-23-25-52-46(56-39)54-37-27-48(3,4)58-49(5,6)28-37)45(60)32(2)34-13-17-36(18-14-34)42-20-22-44(62-42)40-24-26-53-47(57-40)55-38-29-50(7,8)59-51(9,10)30-38/h11-26,31-32,37-38,58-59H,27-30H2,1-10H3,(H,52,54,56)(H,53,55,57).
What are the key properties of 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one?
2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one has a molecular weight of 867.25 g/mol, XLogP of 11.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[5-[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-4-yl]thiophen-2-yl]phenyl]pentan-3-one is sourced from PubChem (CID 150801178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).