6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine

C28H26F3N5O — CID 163394137

IUPAC6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cnn3CCOCc3ccccc3)cc2n1
InChIInChI=1S/C28H26F3N5O/c1-18(21-9-6-10-23(13-21)28(29,30)31)33-27-24-15-26-22(14-25(24)34-19(2)35-27)16-32-36(26)11-12-37-17-20-7-4-3-5-8-20/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,33,34,35)/t18-/m1/s1
InChIKeySQYICVWLJNKWSP-GOSISDBHSA-N
MW505.54 g/mol
LogP6.70
Rot. Bonds8

About 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine

6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine (PubChem CID 163394137) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine.

Molecular Properties

Compound Name6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine
PubChem CID163394137
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cnn3CCOCc3ccccc3)cc2n1
InChIInChI=1S/C28H26F3N5O/c1-18(21-9-6-10-23(13-21)28(29,30)31)33-27-24-15-26-22(14-25(24)34-19(2)35-27)16-32-36(26)11-12-37-17-20-7-4-3-5-8-20/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,33,34,35)/t18-/m1/s1
InChIKeySQYICVWLJNKWSP-GOSISDBHSA-N
XLogP6.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine?
The IUPAC name of 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine (CID 163394137) is 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine.
What is the SMILES notation for 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine?
The canonical SMILES for 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cnn3CCOCc3ccccc3)cc2n1.
What is the InChIKey of 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine?
The InChIKey is SQYICVWLJNKWSP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-18(21-9-6-10-23(13-21)28(29,30)31)33-27-24-15-26-22(14-25(24)34-19(2)35-27)16-32-36(26)11-12-37-17-20-7-4-3-5-8-20/h3-10,13-16,18H,11-12,17H2,1-2H3,(H,33,34,35)/t18-/m1/s1.
What are the key properties of 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine?
6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine has a molecular weight of 505.54 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-phenylmethoxyethyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-g]quinazolin-8-amine is sourced from PubChem (CID 163394137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).