2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal

C30H35N7OS — CID 175251018

About 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal

2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal (PubChem CID 175251018) has the molecular formula C30H35N7OS and a molecular weight of 541.73 g/mol. Its IUPAC name is 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal
• PubChem CID: 175251018
• Molecular Formula: C30H35N7OS
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal
• SMILES: Cc1nc(N(C)CCc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C(C)C=O)CC3)cc2)n1
• InChI: InChI=1S/C30H35N7OS/c1-22(21-38)36-17-19-37(20-18-36)26-11-9-25(10-12-26)33-29-31-15-13-27(34-29)28-23(2)32-30(39-28)35(3)16-14-24-7-5-4-6-8-24/h4-13,15,21-22H,14,16-20H2,1-3H3,(H,31,33,34)
• InChIKey: IPRIQAOLYJDYLU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal (CID 175251018) is 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal.

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

The canonical SMILES for 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal is Cc1nc(N(C)CCc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C(C)C=O)CC3)cc2)n1.

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

The InChIKey is IPRIQAOLYJDYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7OS/c1-22(21-38)36-17-19-37(20-18-36)26-11-9-25(10-12-26)33-29-31-15-13-27(34-29)28-23(2)32-30(39-28)35(3)16-14-24-7-5-4-6-8-24/h4-13,15,21-22H,14,16-20H2,1-3H3,(H,31,33,34).

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

2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal has a molecular weight of 541.73 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[4-methyl-2-[methyl(2-phenylethyl)amino]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]propanal is sourced from PubChem (CID 175251018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).