3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one

C26H27F3N6O4 — CID 142549530

IUPAC3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
SMILESCC(C(O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C26H27F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16,24,32,36H,7-10H2,1-2H3
InChIKeyUKQYJTQJKNYYQD-UHFFFAOYSA-N
MW544.53 g/mol
LogP3.14
Rot. Bonds7

About 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one

3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one (PubChem CID 142549530) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
PubChem CID142549530
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC Name3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one
SMILESCC(C(O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C26H27F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16,24,32,36H,7-10H2,1-2H3
InChIKeyUKQYJTQJKNYYQD-UHFFFAOYSA-N
XLogP3.14
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US10138229, Example 26
CID 73053059
3-[4-[[2-Fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 123557569
3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide
CID 134378707
2-(4-methylpiperazin-1-yl)-N-[5-[7-(5-methylpyridin-3-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide
CID 138504892
2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide
CID 138504895
2-(4-methylpiperazin-1-yl)-N-[5-[7-(4-methylpyridin-3-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]propanamide
CID 138504900
N-[5-[7-(3-fluoropyridin-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504901
N-[5-[7-(4-methylpyridin-3-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504904
2-morpholin-4-yl-N-[5-(4-oxo-7-pyridin-3-ylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]propanamide
CID 138504906
N-[5-[7-(2-aminopyrimidin-5-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504927
N-[5-[7-(5-fluoropyridin-3-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504930
N-[5-[7-(1-methylpyrazol-4-yl)-4-oxoquinazolin-3-yl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 138504967

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one (CID 142549530) is 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one is CC(C(O)Nc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc3c2=O)ccc1OC(F)(F)F)N1CCOCC1.
What is the InChIKey of 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one?
The InChIKey is UKQYJTQJKNYYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-16(34-7-9-38-10-8-34)24(36)32-22-12-19(4-6-23(22)39-26(27,28)29)35-15-30-21-11-17(3-5-20(21)25(35)37)18-13-31-33(2)14-18/h3-6,11-16,24,32,36H,7-10H2,1-2H3.
What are the key properties of 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one?
3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one has a molecular weight of 544.53 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-hydroxy-2-morpholin-4-ylpropyl)amino]-4-(trifluoromethoxy)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 142549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).