[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid

C28H31F2N7O5S — CID 135356555

About [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid

[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid (PubChem CID 135356555) has the molecular formula C28H31F2N7O5S and a molecular weight of 615.66 g/mol. Its IUPAC name is [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid
• PubChem CID: 135356555
• Molecular Formula: C28H31F2N7O5S
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.21
• IUPAC Name: [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid
• SMILES: COc1ccc(-c2c(C)nn3c(N(Cc4sc(C)nc4C)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F
• InChI: InChI=1S/C28H31F2N7O5S/c1-15-22(43-17(3)31-15)14-36(28(39)40)24-13-23(35-10-8-34(9-11-35)18(4)38)32-26-25(16(2)33-37(24)26)19-6-7-20(41-5)21(12-19)42-27(29)30/h6-7,12-13,27H,8-11,14H2,1-5H3,(H,39,40)
• InChIKey: AUGDTUHFYFGGPN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid?

The IUPAC name of [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid (CID 135356555) is [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid.

What is the SMILES notation for [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid?

The canonical SMILES for [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid is COc1ccc(-c2c(C)nn3c(N(Cc4sc(C)nc4C)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC(F)F.

What is the InChIKey of [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid?

The InChIKey is AUGDTUHFYFGGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O5S/c1-15-22(43-17(3)31-15)14-36(28(39)40)24-13-23(35-10-8-34(9-11-35)18(4)38)32-26-25(16(2)33-37(24)26)19-6-7-20(41-5)21(12-19)42-27(29)30/h6-7,12-13,27H,8-11,14H2,1-5H3,(H,39,40).

What are the key properties of [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid?

[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid has a molecular weight of 615.66 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid is sourced from PubChem (CID 135356555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).