N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide

C33H34F2N6O2S — CID 142538972

About N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide

N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide (PubChem CID 142538972) has the molecular formula C33H34F2N6O2S and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide
• PubChem CID: 142538972
• Molecular Formula: C33H34F2N6O2S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide
• SMILES: CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)Cc5cc(F)cc(F)c5)c5ccccc45)nc(C(C)C)n23)CC1
• InChI: InChI=1S/C33H34F2N6O2S/c1-19(2)33-39-30(31-32(36)38-17-29(41(31)33)21-8-10-24(37-3)11-9-21)27-12-13-28(26-7-5-4-6-25(26)27)40-44(42,43)18-20-14-22(34)16-23(35)15-20/h4-8,12-17,19,24,37,40H,9-11,18H2,1-3H3,(H2,36,38)
• InChIKey: MYUAKSJPSQZTRM-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide?

The IUPAC name of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide (CID 142538972) is N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide.

What is the SMILES notation for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide?

The canonical SMILES for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide is CNC1CC=C(c2cnc(N)c3c(-c4ccc(NS(=O)(=O)Cc5cc(F)cc(F)c5)c5ccccc45)nc(C(C)C)n23)CC1.

What is the InChIKey of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide?

The InChIKey is MYUAKSJPSQZTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O2S/c1-19(2)33-39-30(31-32(36)38-17-29(41(31)33)21-8-10-24(37-3)11-9-21)27-12-13-28(26-7-5-4-6-25(26)27)40-44(42,43)18-20-14-22(34)16-23(35)15-20/h4-8,12-17,19,24,37,40H,9-11,18H2,1-3H3,(H2,36,38).

What are the key properties of N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide?

N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide has a molecular weight of 616.74 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-amino-5-[4-(methylamino)cyclohexen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl]-1-(3,5-difluorophenyl)methanesulfonamide is sourced from PubChem (CID 142538972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).