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

C31H33FN6O2S — CID 44511495

About N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (PubChem CID 44511495) has the molecular formula C31H33FN6O2S and a molecular weight of 572.71 g/mol. Its IUPAC name is N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• PubChem CID: 44511495
• Molecular Formula: C31H33FN6O2S
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.24
• IUPAC Name: N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
• SMILES: CC(C)N(C)Cc1ccc(Nc2nc(-c3nc(NC(=O)c4cc5c(s4)C4CCC5C4)ccc3F)cn(C)c2=O)cc1
• InChI: InChI=1S/C31H33FN6O2S/c1-17(2)37(3)15-18-5-9-21(10-6-18)33-29-31(40)38(4)16-24(34-29)27-23(32)11-12-26(35-27)36-30(39)25-14-22-19-7-8-20(13-19)28(22)41-25/h5-6,9-12,14,16-17,19-20H,7-8,13,15H2,1-4H3,(H,33,34)(H,35,36,39)
• InChIKey: YIVNNSKQVHXVBK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide (CID 44511495) is N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]anilino]-5-oxopyrazin-2-yl]-2-pyridinyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide is CC(C)N(C)Cc1ccc(Nc2nc(-c3nc(NC(=O)c4cc5c(s4)C4CCC5C4)ccc3F)cn(C)c2=O)cc1.

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

The InChIKey is YIVNNSKQVHXVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2S/c1-17(2)37(3)15-18-5-9-21(10-6-18)33-29-31(40)38(4)16-24(34-29)27-23(32)11-12-26(35-27)36-30(39)25-14-22-19-7-8-20(13-19)28(22)41-25/h5-6,9-12,14,16-17,19-20H,7-8,13,15H2,1-4H3,(H,33,34)(H,35,36,39).

What are the key properties of N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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-[[methyl(propan-2-yl)amino]methyl]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 572.71 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-fluoro-6-[4-methyl-6-[4-[[methyl(propan-2-yl)amino]methyl]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 44511495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).