2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one

C41H48N14OS2 — CID 174512390

About 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one

2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one (PubChem CID 174512390) has the molecular formula C41H48N14OS2 and a molecular weight of 817.07 g/mol. Its IUPAC name is 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one
• PubChem CID: 174512390
• Molecular Formula: C41H48N14OS2
• Molecular Weight: 817.07 g/mol
• Exact Mass: 816.36
• IUPAC Name: 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one
• SMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCN(C(C)C(=O)C(C)N4CCN(c5ccc(Nc6nccc(-c7sc(N)nc7C)n6)cc5)CC4)CC3)cc2)n1
• InChI: InChI=1S/C41H48N14OS2/c1-25-36(57-38(42)46-25)33-13-15-44-40(50-33)48-29-5-9-31(10-6-29)54-21-17-52(18-22-54)27(3)35(56)28(4)53-19-23-55(24-20-53)32-11-7-30(8-12-32)49-41-45-16-14-34(51-41)37-26(2)47-39(43)58-37/h5-16,27-28H,17-24H2,1-4H3,(H2,42,46)(H2,43,47)(H,44,48,50)(H,45,49,51)
• InChIKey: PUBBOCWFVGWVAA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 183.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.07
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one (CID 174512390) is 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one is Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCN(C(C)C(=O)C(C)N4CCN(c5ccc(Nc6nccc(-c7sc(N)nc7C)n6)cc5)CC4)CC3)cc2)n1.

What is the InChIKey of 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one?

The InChIKey is PUBBOCWFVGWVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N14OS2/c1-25-36(57-38(42)46-25)33-13-15-44-40(50-33)48-29-5-9-31(10-6-29)54-21-17-52(18-22-54)27(3)35(56)28(4)53-19-23-55(24-20-53)32-11-7-30(8-12-32)49-41-45-16-14-34(51-41)37-26(2)47-39(43)58-37/h5-16,27-28H,17-24H2,1-4H3,(H2,42,46)(H2,43,47)(H,44,48,50)(H,45,49,51).

What are the key properties of 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one?

2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one has a molecular weight of 817.07 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 174512390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).