N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide

C40H38F3N13O3 — CID 154930905

About N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide

N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (PubChem CID 154930905) has the molecular formula C40H38F3N13O3 and a molecular weight of 805.83 g/mol. Its IUPAC name is N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
• PubChem CID: 154930905
• Molecular Formula: C40H38F3N13O3
• Molecular Weight: 805.83 g/mol
• Exact Mass: 805.32
• IUPAC Name: N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
• SMILES: Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)NCCOCc2c(Nc3ncc(C)c(-c4ccc(C(=O)N5CC(C#N)C5)cc4)n3)cnn2CC(F)(F)F)cc1
• InChI: InChI=1S/C40H38F3N13O3/c1-24-15-46-38(50-31-17-48-54(3)21-31)52-34(24)27-4-8-29(9-5-27)36(57)45-12-13-59-22-33-32(18-49-56(33)23-40(41,42)43)51-39-47-16-25(2)35(53-39)28-6-10-30(11-7-28)37(58)55-19-26(14-44)20-55/h4-11,15-18,21,26H,12-13,19-20,22-23H2,1-3H3,(H,45,57)(H,46,50,52)(H,47,51,53)
• InChIKey: PHFCLKIXYULQEX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 193.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.83
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide (CID 154930905) is N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)NCCOCc2c(Nc3ncc(C)c(-c4ccc(C(=O)N5CC(C#N)C5)cc4)n3)cnn2CC(F)(F)F)cc1.

What is the InChIKey of N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?

The InChIKey is PHFCLKIXYULQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N13O3/c1-24-15-46-38(50-31-17-48-54(3)21-31)52-34(24)27-4-8-29(9-5-27)36(57)45-12-13-59-22-33-32(18-49-56(33)23-40(41,42)43)51-39-47-16-25(2)35(53-39)28-6-10-30(11-7-28)37(58)55-19-26(14-44)20-55/h4-11,15-18,21,26H,12-13,19-20,22-23H2,1-3H3,(H,45,57)(H,46,50,52)(H,47,51,53).

What are the key properties of N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide?

N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide has a molecular weight of 805.83 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[4-[4-(3-cyanoazetidine-1-carbonyl)phenyl]-5-methylpyrimidin-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methoxy]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 154930905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).