1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C23H26FN9OS — CID 171729646

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 171729646) has the molecular formula C23H26FN9OS and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
• PubChem CID: 171729646
• Molecular Formula: C23H26FN9OS
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.20
• IUPAC Name: 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(F)nn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1
• InChI: InChI=1S/C23H26FN9OS/c1-31-11-13-32(14-12-31)17-9-7-16(8-10-17)26-23-25-15-18-21(24)29-33(22(18)28-23)20-6-4-5-19(27-20)30-35(2,3)34/h4-10,15H,11-14H2,1-3H3,(H,25,26,28)
• InChIKey: YYPBWMQBZLFAJZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 171729646) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is CN1CCN(c2ccc(Nc3ncc4c(F)nn(-c5cccc(N=S(C)(C)=O)n5)c4n3)cc2)CC1.

What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?

The InChIKey is YYPBWMQBZLFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9OS/c1-31-11-13-32(14-12-31)17-9-7-16(8-10-17)26-23-25-15-18-21(24)29-33(22(18)28-23)20-6-4-5-19(27-20)30-35(2,3)34/h4-10,15H,11-14H2,1-3H3,(H,25,26,28).

What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 495.59 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 171729646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).