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

C31H36N8O3 — CID 146561154

About N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146561154) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146561154
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCCC5=O)CC4)cc3OC)ncn2)cc1NC
• InChI: InChI=1S/C31H36N8O3/c1-4-30(40)37-25-15-26(36-29-16-24(34-19-35-29)20-7-8-21(18-32)23(14-20)33-2)28(42-3)17-27(25)38-12-9-22(10-13-38)39-11-5-6-31(39)41/h4,7-8,14-19,22,32-33H,1,5-6,9-13H2,2-3H3,(H,37,40)(H,34,35,36)/b32-18+
• InChIKey: XHHTXKFKYYKIBA-KCSSXMTESA-N
• XLogP: 4.65
• TPSA: 135.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146561154) is N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(2-oxopyrrolidin-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-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCCC5=O)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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is XHHTXKFKYYKIBA-KCSSXMTESA-N. The full InChI is InChI=1S/C31H36N8O3/c1-4-30(40)37-25-15-26(36-29-16-24(34-19-35-29)20-7-8-21(18-32)23(14-20)33-2)28(42-3)17-27(25)38-12-9-22(10-13-38)39-11-5-6-31(39)41/h4,7-8,14-19,22,32-33H,1,5-6,9-13H2,2-3H3,(H,37,40)(H,34,35,36)/b32-18+.

What are the key properties of N-[5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-(2-oxopyrrolidin-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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 568.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-(2-oxopyrrolidin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146561154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).