6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine

C22H16ClF5N6O — CID 166568136

IUPAC6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine
SMILESCC(c1nccnc1-c1ccc(OC(F)F)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H16ClF5N6O/c1-11(17-19(30-6-5-29-17)16-4-3-13(9-31-16)35-21(24)25)34(2)20-14-7-12(23)8-15(22(26,27)28)18(14)32-10-33-20/h3-11,21H,1-2H3
InChIKeyXNJYJLUJKQWRSS-UHFFFAOYSA-N
MW510.85 g/mol
LogP5.95
Rot. Bonds6

About 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine

6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine (PubChem CID 166568136) has the molecular formula C22H16ClF5N6O and a molecular weight of 510.85 g/mol. Its IUPAC name is 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine
PubChem CID166568136
Molecular FormulaC22H16ClF5N6O
Molecular Weight510.85 g/mol
Exact Mass510.10
IUPAC Name6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine
SMILESCC(c1nccnc1-c1ccc(OC(F)F)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12
InChIInChI=1S/C22H16ClF5N6O/c1-11(17-19(30-6-5-29-17)16-4-3-13(9-31-16)35-21(24)25)34(2)20-14-7-12(23)8-15(22(26,27)28)18(14)32-10-33-20/h3-11,21H,1-2H3
InChIKeyXNJYJLUJKQWRSS-UHFFFAOYSA-N
XLogP5.95
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.85
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine (CID 166568136) is 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine is CC(c1nccnc1-c1ccc(OC(F)F)cn1)N(C)c1ncnc2c(C(F)(F)F)cc(Cl)cc12.
What is the InChIKey of 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is XNJYJLUJKQWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N6O/c1-11(17-19(30-6-5-29-17)16-4-3-13(9-31-16)35-21(24)25)34(2)20-14-7-12(23)8-15(22(26,27)28)18(14)32-10-33-20/h3-11,21H,1-2H3.
What are the key properties of 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine?
6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 510.85 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[3-[5-(difluoromethoxy)-2-pyridinyl]pyrazin-2-yl]ethyl]-N-methyl-8-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 166568136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).