2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine

C20H23F3N6O — CID 176905820

IUPAC2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1cc(C(F)(F)F)cc(C)c1-n1cc2cnc(N[C@@H]3CCCN(C)C3)nc2n1
InChIInChI=1S/C20H23F3N6O/c1-12-7-14(20(21,22)23)8-16(30-3)17(12)29-10-13-9-24-19(26-18(13)27-29)25-15-5-4-6-28(2)11-15/h7-10,15H,4-6,11H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyPVELQLKSASCFDS-OAHLLOKOSA-N
MW420.44 g/mol
LogP3.66
Rot. Bonds4

About 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine

2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 176905820) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID176905820
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1cc(C(F)(F)F)cc(C)c1-n1cc2cnc(N[C@@H]3CCCN(C)C3)nc2n1
InChIInChI=1S/C20H23F3N6O/c1-12-7-14(20(21,22)23)8-16(30-3)17(12)29-10-13-9-24-19(26-18(13)27-29)25-15-5-4-6-28(2)11-15/h7-10,15H,4-6,11H2,1-3H3,(H,25,26,27)/t15-/m1/s1
InChIKeyPVELQLKSASCFDS-OAHLLOKOSA-N
XLogP3.66
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methoxy-4,6-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 176905785
2-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine
CID 170743427
6-chloro-N-(1-methylpiperidin-3-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 102715566
5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-3-yl)imidazo[1,2-d][1,2,4]triazin-8-amine
CID 177182534
6-(2-methoxy-4,6-dimethylphenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
CID 175867644
2-(4-chloro-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-b]pyridin-6-amine
CID 170743484
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
2-N-ethyl-6-N-(1-methylpiperidin-3-yl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717716
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
5-methoxy-3-methyl-2-[5-[(1-methylpyrrolidin-3-yl)amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol
CID 170787755
[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
CID 178140390
1-[2-(methoxymethoxy)-4-(trifluoromethyl)phenyl]-8-methyl-N-[(3R)-1-methylpiperidin-3-yl]pyrrolo[1,2-d][1,2,4]triazin-4-amine
CID 171852643

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 176905820) is 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine is COc1cc(C(F)(F)F)cc(C)c1-n1cc2cnc(N[C@@H]3CCCN(C)C3)nc2n1.
What is the InChIKey of 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is PVELQLKSASCFDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-12-7-14(20(21,22)23)8-16(30-3)17(12)29-10-13-9-24-19(26-18(13)27-29)25-15-5-4-6-28(2)11-15/h7-10,15H,4-6,11H2,1-3H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine?
2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 420.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 176905820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).