N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C28H34N8O2 — CID 146561117

About N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 146561117) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 146561117
• Molecular Formula: C28H34N8O2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.28
• IUPAC Name: N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCN(C)C[C@H]4C)cc3OC)ncn2)cc1NC
• InChI: InChI=1S/C28H34N8O2/c1-6-28(37)34-23-12-24(26(38-5)14-25(23)36-10-9-35(4)16-18(36)2)33-27-13-22(31-17-32-27)19-7-8-20(15-29)21(11-19)30-3/h6-8,11-15,17-18,29-30H,1,9-10,16H2,2-5H3,(H,34,37)(H,31,32,33)/b29-15+/t18-/m1/s1
• InChIKey: BPISWYNSJLHIGS-RSXURMKNSA-N
• XLogP: 4.20
• TPSA: 118.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.20
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-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 146561117) is N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCN(C)C[C@H]4C)cc3OC)ncn2)cc1NC.

What is the InChIKey of N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is BPISWYNSJLHIGS-RSXURMKNSA-N. The full InChI is InChI=1S/C28H34N8O2/c1-6-28(37)34-23-12-24(26(38-5)14-25(23)36-10-9-35(4)16-18(36)2)33-27-13-22(31-17-32-27)19-7-8-20(15-29)21(11-19)30-3/h6-8,11-15,17-18,29-30H,1,9-10,16H2,2-5H3,(H,34,37)(H,31,32,33)/b29-15+/t18-/m1/s1.

What are the key properties of N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 514.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2,4-dimethylpiperazin-1-yl]-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 146561117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).