1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride

C27H26ClF5N4O3 — CID 146547019

IUPAC1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCCN)cc2F)C(=O)N1C.Cl
InChIInChI=1S/C27H25F5N4O3.ClH/c1-14-18-4-3-15(26(37)34-12-19-21(29)8-16(28)9-22(19)30)7-25(18)36(27(38)35(14)2)13-20-23(31)10-17(11-24(20)32)39-6-5-33;/h3-4,7-11,14H,5-6,12-13,33H2,1-2H3,(H,34,37);1H
InChIKeyVFUMVLNABYOPHJ-UHFFFAOYSA-N
MW584.97 g/mol
LogP5.20
Rot. Bonds8

About 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride

1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride (PubChem CID 146547019) has the molecular formula C27H26ClF5N4O3 and a molecular weight of 584.97 g/mol. Its IUPAC name is 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
PubChem CID146547019
Molecular FormulaC27H26ClF5N4O3
Molecular Weight584.97 g/mol
Exact Mass584.16
IUPAC Name1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
SMILESCC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCCN)cc2F)C(=O)N1C.Cl
InChIInChI=1S/C27H25F5N4O3.ClH/c1-14-18-4-3-15(26(37)34-12-19-21(29)8-16(28)9-22(19)30)7-25(18)36(27(38)35(14)2)13-20-23(31)10-17(11-24(20)32)39-6-5-33;/h3-4,7-11,14H,5-6,12-13,33H2,1-2H3,(H,34,37);1H
InChIKeyVFUMVLNABYOPHJ-UHFFFAOYSA-N
XLogP5.20
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride with MolForge

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Related Compounds

2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate
CID 146546991
1-[(4-amino-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146547077
(4S)-1-[[4-[(2S)-2,3-dihydroxypropoxy]-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546726
[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
CID 146546730
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
CID 175599603
(4S)-1-[[2-fluoro-5-(2-hydroxyethoxy)phenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502745
1-[(4-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502772
(4S)-1-[(3-carbamoyl-2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546867
(4S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502808
(4S)-1-[(2,3-difluoro-6-methoxyphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546725
(4S)-1-[(2-fluoro-4-methylphenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502742

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride?
The IUPAC name of 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride (CID 146547019) is 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride.
What is the SMILES notation for 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride?
The canonical SMILES for 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride is CC1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCCN)cc2F)C(=O)N1C.Cl.
What is the InChIKey of 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride?
The InChIKey is VFUMVLNABYOPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F5N4O3.ClH/c1-14-18-4-3-15(26(37)34-12-19-21(29)8-16(28)9-22(19)30)7-25(18)36(27(38)35(14)2)13-20-23(31)10-17(11-24(20)32)39-6-5-33;/h3-4,7-11,14H,5-6,12-13,33H2,1-2H3,(H,34,37);1H.
What are the key properties of 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride?
1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride has a molecular weight of 584.97 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride is sourced from PubChem (CID 146547019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).