4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid

C27H30N8O4S — CID 139389839

About 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid

4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid (PubChem CID 139389839) has the molecular formula C27H30N8O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 139389839
• Molecular Formula: C27H30N8O4S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)c1
• InChI: InChI=1S/C27H30N8O4S/c1-4-12-34-25(36)23-18-28-26(30-24(23)35(34)22-7-5-6-20(17-22)31-40(2,3)39)29-19-8-10-21(11-9-19)32-13-15-33(16-14-32)27(37)38/h4-11,17-18H,1,12-16H2,2-3H3,(H,37,38)(H,28,29,30)
• InChIKey: KMLVMBBCTATNHN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid (CID 139389839) is 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C(=O)O)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)c1.

What is the InChIKey of 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid?

The InChIKey is KMLVMBBCTATNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4S/c1-4-12-34-25(36)23-18-28-26(30-24(23)35(34)22-7-5-6-20(17-22)31-40(2,3)39)29-19-8-10-21(11-9-19)32-13-15-33(16-14-32)27(37)38/h4-11,17-18H,1,12-16H2,2-3H3,(H,37,38)(H,28,29,30).

What are the key properties of 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid?

4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid has a molecular weight of 562.66 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139389839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).