2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

C28H27F6N5O6 — CID 117078880

IUPAC2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2ccc(-c3cnn(-c4cccc(CN5CCOCC5)c4)c3)cc2c(=O)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N5O2.2C2HF3O2/c1-17-26-23-7-6-19(13-22(23)24(30)27(17)2)20-14-25-29(16-20)21-5-3-4-18(12-21)15-28-8-10-31-11-9-28;2*3-2(4,5)1(6)7/h3-7,12-14,16H,8-11,15H2,1-2H3;2*(H,6,7)
InChIKeyGKTXMDKTOODBRF-UHFFFAOYSA-N
MW643.54 g/mol
LogP4.19
Rot. Bonds4

About 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)

2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078880) has the molecular formula C28H27F6N5O6 and a molecular weight of 643.54 g/mol. Its IUPAC name is 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID117078880
Molecular FormulaC28H27F6N5O6
Molecular Weight643.54 g/mol
Exact Mass643.19
IUPAC Name2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc2ccc(-c3cnn(-c4cccc(CN5CCOCC5)c4)c3)cc2c(=O)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N5O2.2C2HF3O2/c1-17-26-23-7-6-19(13-22(23)24(30)27(17)2)20-14-25-29(16-20)21-5-3-4-18(12-21)15-28-8-10-31-11-9-28;2*3-2(4,5)1(6)7/h3-7,12-14,16H,8-11,15H2,1-2H3;2*(H,6,7)
InChIKeyGKTXMDKTOODBRF-UHFFFAOYSA-N
XLogP4.19
TPSA139.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) (CID 117078880) is 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc2ccc(-c3cnn(-c4cccc(CN5CCOCC5)c4)c3)cc2c(=O)n1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GKTXMDKTOODBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2.2C2HF3O2/c1-17-26-23-7-6-19(13-22(23)24(30)27(17)2)20-14-25-29(16-20)21-5-3-4-18(12-21)15-28-8-10-31-11-9-28;2*3-2(4,5)1(6)7/h3-7,12-14,16H,8-11,15H2,1-2H3;2*(H,6,7).
What are the key properties of 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)?
2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 643.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-[1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-4-yl]quinazolin-4-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).