N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

C44H37FN6O3 — CID 165120456

IUPACN-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESCOc1ccc(C(OC[C@@H](C)Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncccc5c4F)c23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H37FN6O3/c1-29(27-53-44(32-11-6-4-7-12-32,33-13-8-5-9-14-33)34-16-18-35(52-3)19-17-34)54-40-24-30(31-25-49-51(2)26-31)23-39-41(40)43(48-28-47-39)50-38-21-20-37-36(42(38)45)15-10-22-46-37/h4-26,28-29H,27H2,1-3H3,(H,47,48,50)/t29-/m1/s1
InChIKeyIHUHAFQRIBJLBG-GDLZYMKVSA-N
MW716.82 g/mol
LogP9.25
Rot. Bonds12

About N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 165120456) has the molecular formula C44H37FN6O3 and a molecular weight of 716.82 g/mol. Its IUPAC name is N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
PubChem CID165120456
Molecular FormulaC44H37FN6O3
Molecular Weight716.82 g/mol
Exact Mass716.29
IUPAC NameN-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
SMILESCOc1ccc(C(OC[C@@H](C)Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncccc5c4F)c23)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H37FN6O3/c1-29(27-53-44(32-11-6-4-7-12-32,33-13-8-5-9-14-33)34-16-18-35(52-3)19-17-34)54-40-24-30(31-25-49-51(2)26-31)23-39-41(40)43(48-28-47-39)50-38-21-20-37-36(42(38)45)15-10-22-46-37/h4-26,28-29H,27H2,1-3H3,(H,47,48,50)/t29-/m1/s1
InChIKeyIHUHAFQRIBJLBG-GDLZYMKVSA-N
XLogP9.25
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 165120456) is N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is COc1ccc(C(OC[C@@H](C)Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncccc5c4F)c23)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?
The InChIKey is IHUHAFQRIBJLBG-GDLZYMKVSA-N. The full InChI is InChI=1S/C44H37FN6O3/c1-29(27-53-44(32-11-6-4-7-12-32,33-13-8-5-9-14-33)34-16-18-35(52-3)19-17-34)54-40-24-30(31-25-49-51(2)26-31)23-39-41(40)43(48-28-47-39)50-38-21-20-37-36(42(38)45)15-10-22-46-37/h4-26,28-29H,27H2,1-3H3,(H,47,48,50)/t29-/m1/s1.
What are the key properties of N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?
N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 716.82 g/mol, XLogP of 9.25, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoroquinolin-6-yl)-5-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 165120456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).