N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

C31H32FN7O2S — CID 44512020

About N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide

N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44512020) has the molecular formula C31H32FN7O2S and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• PubChem CID: 44512020
• Molecular Formula: C31H32FN7O2S
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• SMILES: CN1CCN(c2ccc(Nc3nc(-c4nc(NC(=O)c5cc6c(s5)C5CCC6C5)ccc4F)cn(C)c3=O)cc2)CC1
• InChI: InChI=1S/C31H32FN7O2S/c1-37-11-13-39(14-12-37)21-7-5-20(6-8-21)33-29-31(41)38(2)17-24(34-29)27-23(32)9-10-26(35-27)36-30(40)25-16-22-18-3-4-19(15-18)28(22)42-25/h5-10,16-19H,3-4,11-15H2,1-2H3,(H,33,34)(H,35,36,40)
• InChIKey: CQCIOIBJMBKNDM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The IUPAC name of N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44512020) is N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide.

What is the SMILES notation for N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The canonical SMILES for N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CN1CCN(c2ccc(Nc3nc(-c4nc(NC(=O)c5cc6c(s5)C5CCC6C5)ccc4F)cn(C)c3=O)cc2)CC1.

What is the InChIKey of N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

The InChIKey is CQCIOIBJMBKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2S/c1-37-11-13-39(14-12-37)21-7-5-20(6-8-21)33-29-31(41)38(2)17-24(34-29)27-23(32)9-10-26(35-27)36-30(40)25-16-22-18-3-4-19(15-18)28(22)42-25/h5-10,16-19H,3-4,11-15H2,1-2H3,(H,33,34)(H,35,36,40).

What are the key properties of N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide?

N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-6-[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is sourced from PubChem (CID 44512020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).