1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine

C30H31ClFN7O2 — CID 141295553

IUPAC1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine
SMILESC[C@@H]1CN(Cc2cn(-c3ccc4c(c3)C(N)=NCN4c3ccc(OCc4cccc(F)c4)c(Cl)c3)nn2)C[C@H](C)O1
InChIInChI=1S/C30H31ClFN7O2/c1-19-13-37(14-20(2)41-19)15-23-16-39(36-35-23)25-6-8-28-26(11-25)30(33)34-18-38(28)24-7-9-29(27(31)12-24)40-17-21-4-3-5-22(32)10-21/h3-12,16,19-20H,13-15,17-18H2,1-2H3,(H2,33,34)/t19-,20+
InChIKeyXIQKKSNBSXVTOQ-BGYRXZFFSA-N
MW576.08 g/mol
LogP5.06
Rot. Bonds7

About 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine

1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine (PubChem CID 141295553) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine.

Molecular Properties

Compound Name1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine
PubChem CID141295553
Molecular FormulaC30H31ClFN7O2
Molecular Weight576.08 g/mol
Exact Mass575.22
IUPAC Name1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine
SMILESC[C@@H]1CN(Cc2cn(-c3ccc4c(c3)C(N)=NCN4c3ccc(OCc4cccc(F)c4)c(Cl)c3)nn2)C[C@H](C)O1
InChIInChI=1S/C30H31ClFN7O2/c1-19-13-37(14-20(2)41-19)15-23-16-39(36-35-23)25-6-8-28-26(11-25)30(33)34-18-38(28)24-7-9-29(27(31)12-24)40-17-21-4-3-5-22(32)10-21/h3-12,16,19-20H,13-15,17-18H2,1-2H3,(H2,33,34)/t19-,20+
InChIKeyXIQKKSNBSXVTOQ-BGYRXZFFSA-N
XLogP5.06
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.08
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine with MolForge

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Related Compounds

1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dihydropyrrolo[3,2-d]pyrimidine
CID 141132035
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine
CID 141132075
N-[1-[[1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-4-yl]methyl]piperidin-4-ylidene]hydroxylamine
CID 71493474
2-[1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazol-3-yl]oxy-N-methylethanamine
CID 69471928
O-[[1-(3-fluorophenyl)triazol-4-yl]methyl]hydroxylamine
CID 117167593
(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668
5-chloro-2-fluoro-4-[(3-fluorophenyl)methoxy]aniline
CID 146470006
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(tetrazol-1-yl)benzamide
CID 33064509
1-(2-chloro-4-fluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 110884437
1-[[1-(3-fluorophenyl)triazol-4-yl]methyl]piperazine
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4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-2,6-dimethylmorpholine
CID 156608964

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine?
The IUPAC name of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine (CID 141295553) is 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine.
What is the SMILES notation for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine?
The canonical SMILES for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine is C[C@@H]1CN(Cc2cn(-c3ccc4c(c3)C(N)=NCN4c3ccc(OCc4cccc(F)c4)c(Cl)c3)nn2)C[C@H](C)O1.
What is the InChIKey of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine?
The InChIKey is XIQKKSNBSXVTOQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-19-13-37(14-20(2)41-19)15-23-16-39(36-35-23)25-6-8-28-26(11-25)30(33)34-18-38(28)24-7-9-29(27(31)12-24)40-17-21-4-3-5-22(32)10-21/h3-12,16,19-20H,13-15,17-18H2,1-2H3,(H2,33,34)/t19-,20+.
What are the key properties of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine?
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine has a molecular weight of 576.08 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine is sourced from PubChem (CID 141295553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).