N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

C31H39F2N6O8P — CID 159153018

About N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen

N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (PubChem CID 159153018) has the molecular formula C31H39F2N6O8P and a molecular weight of 692.66 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• PubChem CID: 159153018
• Molecular Formula: C31H39F2N6O8P
• Molecular Weight: 692.66 g/mol
• Exact Mass: 692.25
• IUPAC Name: N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(F)c(OC)cc(OC)c2F)ncn1.O=[P+]([O-])OO.[H][H]
• InChI: InChI=1S/C31H36F2N6O4.HO4P.H2/c1-6-28(40)36-24-16-22(39-12-10-38(7-2)11-13-39)9-8-20(24)14-21-15-27(35-19-34-21)37(3)29(41)17-23-30(32)25(42-4)18-26(43-5)31(23)33;1-4-5(2)3;/h6,8-9,15-16,18-19H,1,7,10-14,17H2,2-5H3,(H,36,40);1H;1H
• InChIKey: KJNRUVJKJGBWQK-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 169.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The IUPAC name of N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen (CID 159153018) is N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The canonical SMILES for N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(F)c(OC)cc(OC)c2F)ncn1.O=[P+]([O-])OO.[H][H].

What is the InChIKey of N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

The InChIKey is KJNRUVJKJGBWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4.HO4P.H2/c1-6-28(40)36-24-16-22(39-12-10-38(7-2)11-13-39)9-8-20(24)14-21-15-27(35-19-34-21)37(3)29(41)17-23-30(32)25(42-4)18-26(43-5)31(23)33;1-4-5(2)3;/h6,8-9,15-16,18-19H,1,7,10-14,17H2,2-5H3,(H,36,40);1H;1H.

What are the key properties of N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen?

N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen has a molecular weight of 692.66 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-difluoro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;hydroperoxy-oxido-oxophosphanium;molecular hydrogen is sourced from PubChem (CID 159153018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).