[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate

C29H35N7O4 — CID 145356547

About [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate

[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate (PubChem CID 145356547) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate.

Molecular Properties

• Compound Name: [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
• PubChem CID: 145356547
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2[C@H](CC)OC=O)c1
• InChI: InChI=1S/C29H35N7O4/c1-5-25(40-19-37)23-18-30-29(34-28(23)32-21-9-7-8-20(16-21)31-27(38)6-2)33-24-11-10-22(17-26(24)39-4)36-14-12-35(3)13-15-36/h6-11,16-19,25H,2,5,12-15H2,1,3-4H3,(H,31,38)(H2,30,32,33,34)/t25-/m0/s1
• InChIKey: SEZJQVPSXQEBDS-VWLOTQADSA-N
• XLogP: 4.47
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate?

The IUPAC name of [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate (CID 145356547) is [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate.

What is the SMILES notation for [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate?

The canonical SMILES for [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2[C@H](CC)OC=O)c1.

What is the InChIKey of [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate?

The InChIKey is SEZJQVPSXQEBDS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-5-25(40-19-37)23-18-30-29(34-28(23)32-21-9-7-8-20(16-21)31-27(38)6-2)33-24-11-10-22(17-26(24)39-4)36-14-12-35(3)13-15-36/h6-11,16-19,25H,2,5,12-15H2,1,3-4H3,(H,31,38)(H2,30,32,33,34)/t25-/m0/s1.

What are the key properties of [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate?

[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate has a molecular weight of 545.64 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate is sourced from PubChem (CID 145356547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).