N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide

C49H48ClF2N17O4 — CID 130197435

About N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide

N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide (PubChem CID 130197435) has the molecular formula C49H48ClF2N17O4 and a molecular weight of 1012.49 g/mol. Its IUPAC name is N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide
• PubChem CID: 130197435
• Molecular Formula: C49H48ClF2N17O4
• Molecular Weight: 1012.49 g/mol
• Exact Mass: 1011.37
• IUPAC Name: N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide
• SMILES: O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(-c3cncc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cccc(N8CCCCN8)c7)cn6)ncc5F)CCO4)c3)c2)cn1
• InChI: InChI=1S/C49H48ClF2N17O4/c50-33-19-30(20-37(21-33)60-36-7-9-42(55-26-36)47(71)63-65-48-56-27-39(51)44(61-48)67-12-15-72-16-13-67)31-18-32(24-53-23-31)43-29-68(14-17-73-43)45-40(52)28-57-49(62-45)66-64-46(70)41-8-6-35(25-54-41)59-34-4-3-5-38(22-34)69-11-2-1-10-58-69/h3-9,18-28,43,58-60H,1-2,10-17,29H2,(H,63,71)(H,64,70)(H,56,61,65)(H,57,62,66)
• InChIKey: MNONIUCMUUAYPD-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 236.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.49
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide (CID 130197435) is N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(Cl)cc(-c3cncc(C4CN(c5nc(NNC(=O)c6ccc(Nc7cccc(N8CCCCN8)c7)cn6)ncc5F)CCO4)c3)c2)cn1.

What is the InChIKey of N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide?

The InChIKey is MNONIUCMUUAYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48ClF2N17O4/c50-33-19-30(20-37(21-33)60-36-7-9-42(55-26-36)47(71)63-65-48-56-27-39(51)44(61-48)67-12-15-72-16-13-67)31-18-32(24-53-23-31)43-29-68(14-17-73-43)45-40(52)28-57-49(62-45)66-64-46(70)41-8-6-35(25-54-41)59-34-4-3-5-38(22-34)69-11-2-1-10-58-69/h3-9,18-28,43,58-60H,1-2,10-17,29H2,(H,63,71)(H,64,70)(H,56,61,65)(H,57,62,66).

What are the key properties of N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide?

N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1012.49 g/mol, XLogP of 6.57, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-[5-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]phenyl]-3-pyridinyl]morpholin-4-yl]-5-fluoropyrimidin-2-yl]-5-[3-(diazinan-1-yl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 130197435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).