5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide

C47H50ClF5N16O4 — CID 129106567

About 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide

5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide (PubChem CID 129106567) has the molecular formula C47H50ClF5N16O4 and a molecular weight of 1033.47 g/mol. Its IUPAC name is 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide
• PubChem CID: 129106567
• Molecular Formula: C47H50ClF5N16O4
• Molecular Weight: 1033.47 g/mol
• Exact Mass: 1032.38
• IUPAC Name: 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide
• SMILES: CN(C)Cc1ccc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)Cc5cc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)cc(C(F)(F)F)c5)C4)n3)nc2)c(Cl)c1
• InChI: InChI=1S/C47H50ClF5N16O4/c1-66(2)24-28-4-7-38(35(48)18-28)59-32-6-9-40(55-21-32)44(71)63-65-46-57-23-37(50)42(61-46)69-12-15-73-34(27-69)26-67(3)25-29-16-30(47(51,52)53)19-33(17-29)58-31-5-8-39(54-20-31)43(70)62-64-45-56-22-36(49)41(60-45)68-10-13-72-14-11-68/h4-9,16-23,34,58-59H,10-15,24-27H2,1-3H3,(H,62,70)(H,63,71)(H,56,60,64)(H,57,61,65)
• InChIKey: IXOVMPSSLRMPDY-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 215.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.47
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide?

The IUPAC name of 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide (CID 129106567) is 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide.

What is the SMILES notation for 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide?

The canonical SMILES for 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide is CN(C)Cc1ccc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOC(CN(C)Cc5cc(Nc6ccc(C(=O)NNc7ncc(F)c(N8CCOCC8)n7)nc6)cc(C(F)(F)F)c5)C4)n3)nc2)c(Cl)c1.

What is the InChIKey of 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide?

The InChIKey is IXOVMPSSLRMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClF5N16O4/c1-66(2)24-28-4-7-38(35(48)18-28)59-32-6-9-40(55-21-32)44(71)63-65-46-57-23-37(50)42(61-46)69-12-15-73-34(27-69)26-67(3)25-29-16-30(47(51,52)53)19-33(17-29)58-31-5-8-39(54-20-31)43(70)62-64-45-56-22-36(49)41(60-45)68-10-13-72-14-11-68/h4-9,16-23,34,58-59H,10-15,24-27H2,1-3H3,(H,62,70)(H,63,71)(H,56,60,64)(H,57,61,65).

What are the key properties of 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide?

5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide has a molecular weight of 1033.47 g/mol, XLogP of 6.24, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-chloro-4-[(dimethylamino)methyl]anilino]-N'-[5-fluoro-4-[2-[[[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]methyl-methylamino]methyl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide is sourced from PubChem (CID 129106567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).