[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid

C30H35N7O6S — CID 135356456

About [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid

[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid (PubChem CID 135356456) has the molecular formula C30H35N7O6S and a molecular weight of 621.72 g/mol. Its IUPAC name is [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid.

Molecular Properties

• Compound Name: [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
• PubChem CID: 135356456
• Molecular Formula: C30H35N7O6S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.24
• IUPAC Name: [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid
• SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=NC(=O)O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC
• InChI: InChI=1S/C30H35N7O6S/c1-19-28(22-9-10-24(42-3)25(16-22)43-4)29-32-27(36-13-11-35(12-14-36)20(2)38)17-26(37(29)33-19)31-18-21-7-6-8-23(15-21)44(5,41)34-30(39)40/h6-10,15-17,31H,11-14,18H2,1-5H3,(H,39,40)
• InChIKey: DTDAFWRFQXBWSM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The IUPAC name of [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid (CID 135356456) is [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid.

What is the SMILES notation for [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The canonical SMILES for [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=NC(=O)O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC.

What is the InChIKey of [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

The InChIKey is DTDAFWRFQXBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O6S/c1-19-28(22-9-10-24(42-3)25(16-22)43-4)29-32-27(36-13-11-35(12-14-36)20(2)38)17-26(37(29)33-19)31-18-21-7-6-8-23(15-21)44(5,41)34-30(39)40/h6-10,15-17,31H,11-14,18H2,1-5H3,(H,39,40).

What are the key properties of [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid?

[[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid has a molecular weight of 621.72 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[[5-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamic acid is sourced from PubChem (CID 135356456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).