5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one

C26H26F3N5O2 — CID 147901585

IUPAC5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1=O
InChIInChI=1S/C26H26F3N5O2/c1-5-34-13-16(6-7-24(34)35)20-11-21-22(12-23(20)36-4)32-15(3)33-25(21)31-14(2)17-8-18(26(27,28)29)10-19(30)9-17/h6-14H,5,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyIEJHRORZWJABFE-CQSZACIVSA-N
MW497.52 g/mol
LogP5.57
Rot. Bonds6

About 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one

5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one (PubChem CID 147901585) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one
PubChem CID147901585
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one
SMILESCCn1cc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1=O
InChIInChI=1S/C26H26F3N5O2/c1-5-34-13-16(6-7-24(34)35)20-11-21-22(12-23(20)36-4)32-15(3)33-25(21)31-14(2)17-8-18(26(27,28)29)10-19(30)9-17/h6-14H,5,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1
InChIKeyIEJHRORZWJABFE-CQSZACIVSA-N
XLogP5.57
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one?
The IUPAC name of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one (CID 147901585) is 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one.
What is the SMILES notation for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one?
The canonical SMILES for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one is CCn1cc(-c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)ccc1=O.
What is the InChIKey of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one?
The InChIKey is IEJHRORZWJABFE-CQSZACIVSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c1-5-34-13-16(6-7-24(34)35)20-11-21-22(12-23(20)36-4)32-15(3)33-25(21)31-14(2)17-8-18(26(27,28)29)10-19(30)9-17/h6-14H,5,30H2,1-4H3,(H,31,32,33)/t14-/m1/s1.
What are the key properties of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one?
5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one has a molecular weight of 497.52 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-1-ethylpyridin-2-one is sourced from PubChem (CID 147901585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).