N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine

C26H20F3N5O — CID 69182132

IUPACN-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(N(C)c4cccc(OC(F)(F)F)c4)ccc4cnccc34)ccc2n1
InChIInChI=1S/C26H20F3N5O/c1-30-25-32-15-18-12-16(6-8-22(18)33-25)24-21-10-11-31-14-17(21)7-9-23(24)34(2)19-4-3-5-20(13-19)35-26(27,28)29/h3-15H,1-2H3,(H,30,32,33)
InChIKeyZLBKIURCULNFMS-UHFFFAOYSA-N
MW475.47 g/mol
LogP6.55
Rot. Bonds5

About N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine

N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine (PubChem CID 69182132) has the molecular formula C26H20F3N5O and a molecular weight of 475.47 g/mol. Its IUPAC name is N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine.

Molecular Properties

Compound NameN-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
PubChem CID69182132
Molecular FormulaC26H20F3N5O
Molecular Weight475.47 g/mol
Exact Mass475.16
IUPAC NameN-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(N(C)c4cccc(OC(F)(F)F)c4)ccc4cnccc34)ccc2n1
InChIInChI=1S/C26H20F3N5O/c1-30-25-32-15-18-12-16(6-8-22(18)33-25)24-21-10-11-31-14-17(21)7-9-23(24)34(2)19-4-3-5-20(13-19)35-26(27,28)29/h3-15H,1-2H3,(H,30,32,33)
InChIKeyZLBKIURCULNFMS-UHFFFAOYSA-N
XLogP6.55
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The IUPAC name of N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine (CID 69182132) is N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine.
What is the SMILES notation for N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The canonical SMILES for N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine is CNc1ncc2cc(-c3c(N(C)c4cccc(OC(F)(F)F)c4)ccc4cnccc34)ccc2n1.
What is the InChIKey of N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
The InChIKey is ZLBKIURCULNFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O/c1-30-25-32-15-18-12-16(6-8-22(18)33-25)24-21-10-11-31-14-17(21)7-9-23(24)34(2)19-4-3-5-20(13-19)35-26(27,28)29/h3-15H,1-2H3,(H,30,32,33).
What are the key properties of N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine?
N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine has a molecular weight of 475.47 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[6-[N-methyl-3-(trifluoromethoxy)anilino]isoquinolin-5-yl]quinazolin-2-amine is sourced from PubChem (CID 69182132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).