2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C45H45N7O11S — CID 174906295

About 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 174906295) has the molecular formula C45H45N7O11S and a molecular weight of 891.96 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 174906295
• Molecular Formula: C45H45N7O11S
• Molecular Weight: 891.96 g/mol
• Exact Mass: 891.29
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12
• InChI: InChI=1S/C29H31N7O.C15H10O7.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-5,16-19,21H;1H3,(H,2,3,4)
• InChIKey: QVORTJWNHRAUQG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 272.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	891.96
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 174906295) is 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12.

What is the InChIKey of 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is QVORTJWNHRAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C15H10O7.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-5,16-19,21H;1H3,(H,2,3,4).

What are the key properties of 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 891.96 g/mol, XLogP of 6.08, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 174906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).