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

C49H40ClF5N18O4 — CID 130197370

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

5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide (PubChem CID 130197370) has the molecular formula C49H40ClF5N18O4 and a molecular weight of 1075.42 g/mol. Its IUPAC name is 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide
• PubChem CID: 130197370
• Molecular Formula: C49H40ClF5N18O4
• Molecular Weight: 1075.42 g/mol
• Exact Mass: 1074.31
• IUPAC Name: 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cc(Cl)cc(-c8ccncn8)c7)cn6)ncc5F)CCO4)ncn3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C49H40ClF5N18O4/c50-30-14-28(37-5-6-56-25-61-37)16-34(18-30)65-32-2-4-39(58-21-32)46(75)69-71-48-60-23-36(52)44(67-48)73-9-12-77-42(24-73)41-19-40(62-26-63-41)27-13-29(49(53,54)55)17-33(15-27)64-31-1-3-38(57-20-31)45(74)68-70-47-59-22-35(51)43(66-47)72-7-10-76-11-8-72/h1-6,13-23,25-26,42,64-65H,7-12,24H2,(H,68,74)(H,69,75)(H,59,66,70)(H,60,67,71)
• InChIKey: NMCDJPMYTNFYJZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 260.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1075.42
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide (CID 130197370) is 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide.

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

The canonical SMILES for 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(-c3cc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cc(Cl)cc(-c8ccncn8)c7)cn6)ncc5F)CCO4)ncn3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is NMCDJPMYTNFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40ClF5N18O4/c50-30-14-28(37-5-6-56-25-61-37)16-34(18-30)65-32-2-4-39(58-21-32)46(75)69-71-48-60-23-36(52)44(67-48)73-9-12-77-42(24-73)41-19-40(62-26-63-41)27-13-29(49(53,54)55)17-33(15-27)64-31-1-3-38(57-20-31)45(74)68-70-47-59-22-35(51)43(66-47)72-7-10-76-11-8-72/h1-6,13-23,25-26,42,64-65H,7-12,24H2,(H,68,74)(H,69,75)(H,59,66,70)(H,60,67,71).

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

5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide has a molecular weight of 1075.42 g/mol, XLogP of 7.34, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-5-pyrimidin-4-ylanilino)-N'-[5-fluoro-4-[2-[6-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-(trifluoromethyl)phenyl]pyrimidin-4-yl]morpholin-4-yl]pyrimidin-2-yl]pyridine-2-carbohydrazide is sourced from PubChem (CID 130197370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).