6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C30H37N7O2S — CID 118964332

IUPAC6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc2c(cc1C1CCN(C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)C(C)C)c2c(C)[nH]nc2n1
InChIInChI=1S/C30H37N7O2S/c1-17(2)40(38)26-10-8-7-9-23(26)31-28-27-19(4)34-35-29(27)33-30(32-28)37-20(5)39-25-16-22(18(3)15-24(25)37)21-11-13-36(6)14-12-21/h7-10,15-17,20-21H,11-14H2,1-6H3,(H2,31,32,33,34,35)
InChIKeyUUJIHZPQUGRDQW-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.92
Rot. Bonds6

About 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118964332) has the molecular formula C30H37N7O2S and a molecular weight of 559.74 g/mol. Its IUPAC name is 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118964332
Molecular FormulaC30H37N7O2S
Molecular Weight559.74 g/mol
Exact Mass559.27
IUPAC Name6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc2c(cc1C1CCN(C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)C(C)C)c2c(C)[nH]nc2n1
InChIInChI=1S/C30H37N7O2S/c1-17(2)40(38)26-10-8-7-9-23(26)31-28-27-19(4)34-35-29(27)33-30(32-28)37-20(5)39-25-16-22(18(3)15-24(25)37)21-11-13-36(6)14-12-21/h7-10,15-17,20-21H,11-14H2,1-6H3,(H2,31,32,33,34,35)
InChIKeyUUJIHZPQUGRDQW-UHFFFAOYSA-N
XLogP5.92
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 70961441
2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118964350
6-(2,5-dimethyl-6-piperidin-4-yl-2H-1,3-benzoxazol-3-yl)-3-methyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-methylmethanamine
CID 143876967
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143694635
CID 89140231
CID 89140231
tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 122490622
N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
CID 159489661
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
CID 88934781
CID 88934781
2-N-[5-methyl-4-(1-methylpiperidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143694798
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 70961485
2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 158637981

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 118964332) is 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc2c(cc1C1CCN(C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)C(C)C)c2c(C)[nH]nc2n1.
What is the InChIKey of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UUJIHZPQUGRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2S/c1-17(2)40(38)26-10-8-7-9-23(26)31-28-27-19(4)34-35-29(27)33-30(32-28)37-20(5)39-25-16-22(18(3)15-24(25)37)21-11-13-36(6)14-12-21/h7-10,15-17,20-21H,11-14H2,1-6H3,(H2,31,32,33,34,35).
What are the key properties of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 559.74 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-propan-2-ylsulfinylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118964332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).