3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

C24H21Cl3F3N5OS — CID 22004618

About 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol

3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 22004618) has the molecular formula C24H21Cl3F3N5OS and a molecular weight of 590.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
• PubChem CID: 22004618
• Molecular Formula: C24H21Cl3F3N5OS
• Molecular Weight: 590.90 g/mol
• Exact Mass: 589.05
• IUPAC Name: 3-[(4-chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
• SMILES: CC1=NC2=C(C(=N1)N(CCCO)CC3=CC=C(C=C3)Cl)C(=NN2C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)SC
• InChI: InChI=1S/C24H21Cl3F3N5OS/c1-13-31-21(34(8-3-9-36)12-14-4-6-16(25)7-5-14)19-22(32-13)35(33-23(19)37-2)20-17(26)10-15(11-18(20)27)24(28,29)30/h4-7,10-11,36H,3,8-9,12H2,1-2H3
• InChIKey: LWXSVUNXFRFURS-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 92.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: 726

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.90
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 22004618) is 3-[(4-chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is CC1=NC2=C(C(=N1)N(CCCO)CC3=CC=C(C=C3)Cl)C(=NN2C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)SC.

What is the InChIKey of 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?

The InChIKey is LWXSVUNXFRFURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl3F3N5OS/c1-13-31-21(34(8-3-9-36)12-14-4-6-16(25)7-5-14)19-22(32-13)35(33-23(19)37-2)20-17(26)10-15(11-18(20)27)24(28,29)30/h4-7,10-11,36H,3,8-9,12H2,1-2H3.

What are the key properties of 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?

3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 590.90 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-Chlorophenyl)methyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 22004618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).