2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide

C120H102ClFN20O13S — CID 159973000

About 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide

2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide (PubChem CID 159973000) has the molecular formula C120H102ClFN20O13S and a molecular weight of 2118.78 g/mol. Its IUPAC name is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
• PubChem CID: 159973000
• Molecular Formula: C120H102ClFN20O13S
• Molecular Weight: 2118.78 g/mol
• Exact Mass: 2116.73
• IUPAC Name: 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
• SMILES: C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3Cl)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3F)cn2)c1.C=CS(=O)(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1
• InChI: InChI=1S/C33H27N5O3.C29H24ClN5O3.C29H24FN5O3.C29H27N5O4S/c1-3-31(39)36-26-10-6-7-22(15-26)16-30-34-19-28(20-35-30)38-33(41)29-18-27(14-11-21(29)2)37-32(40)25-13-12-23-8-4-5-9-24(23)17-25;2*1-3-27(36)33-21-9-5-7-19(13-21)14-26-31-16-23(17-32-26)35-29(38)24-15-22(10-11-25(24)30)34-28(37)20-8-4-6-18(2)12-20;1-4-39(37,38)34-24-10-6-8-21(14-24)15-27-30-17-25(18-31-27)33-29(36)26-16-23(12-11-20(26)3)32-28(35)22-9-5-7-19(2)13-22/h3-15,17-20H,1,16H2,2H3,(H,36,39)(H,37,40)(H,38,41);2*3-13,15-17H,1,14H2,2H3,(H,33,36)(H,34,37)(H,35,38);4-14,16-18,34H,1,15H2,2-3H3,(H,32,35)(H,33,36)
• InChIKey: OEUHXDKSHUCJDQ-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 469.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.78
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?

The IUPAC name of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide (CID 159973000) is 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?

The canonical SMILES for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide is C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3Cl)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3F)cn2)c1.C=CS(=O)(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C)c4)ccc3C)cn2)c1.

What is the InChIKey of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?

The InChIKey is OEUHXDKSHUCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3.C29H24ClN5O3.C29H24FN5O3.C29H27N5O4S/c1-3-31(39)36-26-10-6-7-22(15-26)16-30-34-19-28(20-35-30)38-33(41)29-18-27(14-11-21(29)2)37-32(40)25-13-12-23-8-4-5-9-24(23)17-25;2*1-3-27(36)33-21-9-5-7-19(13-21)14-26-31-16-23(17-32-26)35-29(38)24-15-22(10-11-25(24)30)34-28(37)20-8-4-6-18(2)12-20;1-4-39(37,38)34-24-10-6-8-21(14-24)15-27-30-17-25(18-31-27)33-29(36)26-16-23(12-11-20(26)3)32-28(35)22-9-5-7-19(2)13-22/h3-15,17-20H,1,16H2,2H3,(H,36,39)(H,37,40)(H,38,41);2*3-13,15-17H,1,14H2,2H3,(H,33,36)(H,34,37)(H,35,38);4-14,16-18,34H,1,15H2,2-3H3,(H,32,35)(H,33,36).

What are the key properties of 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?

2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 2118.78 g/mol, XLogP of 22.03, 33 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[2-[[3-(ethenylsulfonylamino)phenyl]methyl]pyrimidin-5-yl]-2-methyl-5-[(3-methylbenzoyl)amino]benzamide;2-fluoro-5-[(3-methylbenzoyl)amino]-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;N-[4-methyl-3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 159973000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).