N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C33H42N8O3 — CID 146561360

About N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146561360) has the molecular formula C33H42N8O3 and a molecular weight of 598.75 g/mol. Its IUPAC name is N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146561360
• Molecular Formula: C33H42N8O3
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCC(OC)CC5)CC4)cc3OC)ncn2)cc1NC
• InChI: InChI=1S/C33H42N8O3/c1-5-33(42)39-28-17-29(38-32-18-27(36-21-37-32)22-6-7-23(20-34)26(16-22)35-2)31(44-4)19-30(28)41-12-8-24(9-13-41)40-14-10-25(43-3)11-15-40/h5-7,16-21,24-25,34-35H,1,8-15H2,2-4H3,(H,39,42)(H,36,37,38)/b34-20+
• InChIKey: VBAPFNLMWNBRFL-QXUDOOCXSA-N
• XLogP: 5.14
• TPSA: 127.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146561360) is N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCC(OC)CC5)CC4)cc3OC)ncn2)cc1NC.

What is the InChIKey of N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is VBAPFNLMWNBRFL-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H42N8O3/c1-5-33(42)39-28-17-29(38-32-18-27(36-21-37-32)22-6-7-23(20-34)26(16-22)35-2)31(44-4)19-30(28)41-12-8-24(9-13-41)40-14-10-25(43-3)11-15-40/h5-7,16-21,24-25,34-35H,1,8-15H2,2-4H3,(H,39,42)(H,36,37,38)/b34-20+.

What are the key properties of N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 598.75 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146561360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).