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

C24H22Cl2F3N5OS — CID 22004584

IUPAC3-[benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCC1=NC2=C(C(=N1)N(CCCO)CC3=CC=CC=C3)C(=NN2C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)SC
InChIInChI=1S/C24H22Cl2F3N5OS/c1-14-30-21(33(9-6-10-35)13-15-7-4-3-5-8-15)19-22(31-14)34(32-23(19)36-2)20-17(25)11-16(12-18(20)26)24(27,28)29/h3-5,7-8,11-12,35H,6,9-10,13H2,1-2H3
InChIKeyBCSRRNBRGHJLHU-UHFFFAOYSA-N
MW556.40 g/mol
LogP6.90
Rot. Bonds8

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

3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 22004584) has the molecular formula C24H22Cl2F3N5OS and a molecular weight of 556.40 g/mol. Its IUPAC name is 3-[benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID22004584
Molecular FormulaC24H22Cl2F3N5OS
Molecular Weight556.40 g/mol
Exact Mass555.09
IUPAC Name3-[benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCC1=NC2=C(C(=N1)N(CCCO)CC3=CC=CC=C3)C(=NN2C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)SC
InChIInChI=1S/C24H22Cl2F3N5OS/c1-14-30-21(33(9-6-10-35)13-15-7-4-3-5-8-15)19-22(31-14)34(32-23(19)36-2)20-17(25)11-16(12-18(20)26)24(27,28)29/h3-5,7-8,11-12,35H,6,9-10,13H2,1-2H3
InChIKeyBCSRRNBRGHJLHU-UHFFFAOYSA-N
XLogP6.90
TPSA92.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity695

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.40
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[Benzyl-[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-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol (CID 22004584) is 3-[benzyl-[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-[Benzyl-[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-[Benzyl-[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=CC=C3)C(=NN2C4=C(C=C(C=C4Cl)C(F)(F)F)Cl)SC.
What is the InChIKey of 3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is BCSRRNBRGHJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N5OS/c1-14-30-21(33(9-6-10-35)13-15-7-4-3-5-8-15)19-22(31-14)34(32-23(19)36-2)20-17(25)11-16(12-18(20)26)24(27,28)29/h3-5,7-8,11-12,35H,6,9-10,13H2,1-2H3.
What are the key properties of 3-[Benzyl-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[Benzyl-[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 556.40 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[Benzyl-[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 22004584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).