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

C31H42N8OS — CID 143876967

IUPAC6-(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
SMILESCNC.Cc1cc2c(cc1C1CCNCC1)OC(C)N2c1nc(Nc2ccccc2SC(C)C)c2c(C)[nH]nc2n1
InChIInChI=1S/C29H35N7OS.C2H7N/c1-16(2)38-25-9-7-6-8-22(25)31-27-26-18(4)34-35-28(26)33-29(32-27)36-19(5)37-24-15-21(17(3)14-23(24)36)20-10-12-30-13-11-20;1-3-2/h6-9,14-16,19-20,30H,10-13H2,1-5H3,(H2,31,32,33,34,35);3H,1-2H3
InChIKeyRNVMNGFKYFPUTI-UHFFFAOYSA-N
MW574.80 g/mol
LogP6.39
Rot. Bonds6

About 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

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 (PubChem CID 143876967) has the molecular formula C31H42N8OS and a molecular weight of 574.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID143876967
Molecular FormulaC31H42N8OS
Molecular Weight574.80 g/mol
Exact Mass574.32
IUPAC Name6-(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
SMILESCNC.Cc1cc2c(cc1C1CCNCC1)OC(C)N2c1nc(Nc2ccccc2SC(C)C)c2c(C)[nH]nc2n1
InChIInChI=1S/C29H35N7OS.C2H7N/c1-16(2)38-25-9-7-6-8-22(25)31-27-26-18(4)34-35-28(26)33-29(32-27)36-19(5)37-24-15-21(17(3)14-23(24)36)20-10-12-30-13-11-20;1-3-2/h6-9,14-16,19-20,30H,10-13H2,1-5H3,(H2,31,32,33,34,35);3H,1-2H3
InChIKeyRNVMNGFKYFPUTI-UHFFFAOYSA-N
XLogP6.39
TPSA103.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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
CID 89140231
CID 89140231
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
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
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
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
CID 88934781
CID 88934781
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-N-[2-ethoxy-5-methyl-4-(1-methylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfanylphenyl)pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 143876910
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-chloro-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-2-phenylpyrimidin-4-amine
CID 167312393
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC.Cc1cc2c(cc1C1CCNCC1)OC(C)N2c1nc(Nc2ccccc2SC(C)C)c2c(C)[nH]nc2n1.
What is the InChIKey of 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?
The InChIKey is RNVMNGFKYFPUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7OS.C2H7N/c1-16(2)38-25-9-7-6-8-22(25)31-27-26-18(4)34-35-28(26)33-29(32-27)36-19(5)37-24-15-21(17(3)14-23(24)36)20-10-12-30-13-11-20;1-3-2/h6-9,14-16,19-20,30H,10-13H2,1-5H3,(H2,31,32,33,34,35);3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 574.80 g/mol, XLogP of 6.39, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143876967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).