N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide

C30H35ClFN9O4 — CID 175604655

About N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide

N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide (PubChem CID 175604655) has the molecular formula C30H35ClFN9O4 and a molecular weight of 640.12 g/mol. Its IUPAC name is N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide
• PubChem CID: 175604655
• Molecular Formula: C30H35ClFN9O4
• Molecular Weight: 640.12 g/mol
• Exact Mass: 639.25
• IUPAC Name: N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide
• SMILES: CC1CN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3(C)C(=O)COC3=O)ncn2)CC(C)N1
• InChI: InChI=1S/C30H35ClFN9O4/c1-17-12-41(13-18(2)35-17)8-7-27(43)37-26-11-25(33-16-34-26)36-23-10-22(20-9-19(31)5-6-21(20)32)38-39-28(23)40(4)15-30(3)24(42)14-45-29(30)44/h5-6,9-11,16-18,35H,7-8,12-15H2,1-4H3,(H2,33,34,36,37,38,43)
• InChIKey: MVHHYKUUMOVXAD-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 154.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.12
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide?

The IUPAC name of N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide (CID 175604655) is N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide is CC1CN(CCC(=O)Nc2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3N(C)CC3(C)C(=O)COC3=O)ncn2)CC(C)N1.

What is the InChIKey of N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide?

The InChIKey is MVHHYKUUMOVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN9O4/c1-17-12-41(13-18(2)35-17)8-7-27(43)37-26-11-25(33-16-34-26)36-23-10-22(20-9-19(31)5-6-21(20)32)38-39-28(23)40(4)15-30(3)24(42)14-45-29(30)44/h5-6,9-11,16-18,35H,7-8,12-15H2,1-4H3,(H2,33,34,36,37,38,43).

What are the key properties of N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide?

N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide has a molecular weight of 640.12 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(5-chloro-2-fluorophenyl)-3-[methyl-[(3-methyl-2,4-dioxooxolan-3-yl)methyl]amino]pyridazin-4-yl]amino]pyrimidin-4-yl]-3-(3,5-dimethylpiperazin-1-yl)propanamide is sourced from PubChem (CID 175604655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).