1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H21N5O2S2 — CID 153327102

About 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 153327102) has the molecular formula C22H21N5O2S2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 153327102
• Molecular Formula: C22H21N5O2S2
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.11
• IUPAC Name: 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CO[C@H]1CSS[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C22H21N5O2S2/c1-28-17-12-30-31-18(17)11-27-22-19(21(23)24-13-25-22)20(26-27)14-7-9-16(10-8-14)29-15-5-3-2-4-6-15/h2-10,13,17-18H,11-12H2,1H3,(H2,23,24,25)/t17-,18-/m0/s1
• InChIKey: YQYNAUOOJUVDPB-ROUUACIJSA-N
• XLogP: 4.65
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 153327102) is 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CO[C@H]1CSS[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is YQYNAUOOJUVDPB-ROUUACIJSA-N. The full InChI is InChI=1S/C22H21N5O2S2/c1-28-17-12-30-31-18(17)11-27-22-19(21(23)24-13-25-22)20(26-27)14-7-9-16(10-8-14)29-15-5-3-2-4-6-15/h2-10,13,17-18H,11-12H2,1H3,(H2,23,24,25)/t17-,18-/m0/s1.

What are the key properties of 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 451.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,4S)-4-methoxydithiolan-3-yl]methyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153327102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).