6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C24H29N9O2S — CID 134184624

About 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184624) has the molecular formula C24H29N9O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184624
• Molecular Formula: C24H29N9O2S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.22
• IUPAC Name: 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3cnn(C4CCCCC4)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C24H29N9O2S/c1-4-13-32-23(34)19-15-25-24(27-17-14-26-31(16-17)18-9-6-5-7-10-18)29-22(19)33(32)21-12-8-11-20(28-21)30-36(2,3)35/h4,8,11-12,14-16,18H,1,5-7,9-10,13H2,2-3H3,(H,25,27,29)
• InChIKey: UNNHKHDPDWSSRW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184624) is 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3cnn(C4CCCCC4)c3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is UNNHKHDPDWSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O2S/c1-4-13-32-23(34)19-15-25-24(27-17-14-26-31(16-17)18-9-6-5-7-10-18)29-22(19)33(32)21-12-8-11-20(28-21)30-36(2,3)35/h4,8,11-12,14-16,18H,1,5-7,9-10,13H2,2-3H3,(H,25,27,29).

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

6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 507.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-cyclohexylpyrazol-4-yl)amino]-1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).