1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C27H33N9O2S — CID 139389827

About 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 139389827) has the molecular formula C27H33N9O2S and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 139389827
• Molecular Formula: C27H33N9O2S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.25
• IUPAC Name: 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1cccc(N=S2(=O)CCCC2)n1
• InChI: InChI=1S/C27H33N9O2S/c1-19(2)35-26(37)22-18-29-27(30-20-8-10-21(11-9-20)34-14-12-28-13-15-34)32-25(22)36(35)24-7-5-6-23(31-24)33-39(38)16-3-4-17-39/h5-11,18-19,28H,3-4,12-17H2,1-2H3,(H,29,30,32)
• InChIKey: CGGYFYJPLKQMST-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 139389827) is 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1cccc(N=S2(=O)CCCC2)n1.

What is the InChIKey of 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is CGGYFYJPLKQMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O2S/c1-19(2)35-26(37)22-18-29-27(30-20-8-10-21(11-9-20)34-14-12-28-13-15-34)32-25(22)36(35)24-7-5-6-23(31-24)33-39(38)16-3-4-17-39/h5-11,18-19,28H,3-4,12-17H2,1-2H3,(H,29,30,32).

What are the key properties of 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 547.69 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]-6-(4-piperazin-1-ylanilino)-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 139389827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).