1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C25H29N9O3S — CID 134184602

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 134184602) has the molecular formula C25H29N9O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 134184602
• Molecular Formula: C25H29N9O3S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.21
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCNC(=O)C4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C25H29N9O3S/c1-16(2)33-24(36)19-14-27-25(28-17-8-10-18(11-9-17)32-13-12-26-22(35)15-32)30-23(19)34(33)21-7-5-6-20(29-21)31-38(3,4)37/h5-11,14,16H,12-13,15H2,1-4H3,(H,26,35)(H,27,28,30)
• InChIKey: WYRWLFPSSWECEZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.60
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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 134184602) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

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

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc(N4CCNC(=O)C4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is WYRWLFPSSWECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3S/c1-16(2)33-24(36)19-14-27-25(28-17-8-10-18(11-9-17)32-13-12-26-22(35)15-32)30-23(19)34(33)21-7-5-6-20(29-21)31-38(3,4)37/h5-11,14,16H,12-13,15H2,1-4H3,(H,26,35)(H,27,28,30).

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

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 535.63 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-[4-(3-oxopiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 134184602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).