N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine

C28H27FN6O3 — CID 165120613

IUPACN-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
SMILESCOCCn1cc(-c2cc(O[C@H](C)C3COC3)c3c(Nc4ccc5ncccc5c4F)ncnc3c2)cn1
InChIInChI=1S/C28H27FN6O3/c1-17(20-14-37-15-20)38-25-11-18(19-12-33-35(13-19)8-9-36-2)10-24-26(25)28(32-16-31-24)34-23-6-5-22-21(27(23)29)4-3-7-30-22/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,31,32,34)/t17-/m1/s1
InChIKeyGJUVORLSYMUSJR-QGZVFWFLSA-N
MW514.56 g/mol
LogP4.98
Rot. Bonds9

About N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine

N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine (PubChem CID 165120613) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
PubChem CID165120613
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC NameN-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine
SMILESCOCCn1cc(-c2cc(O[C@H](C)C3COC3)c3c(Nc4ccc5ncccc5c4F)ncnc3c2)cn1
InChIInChI=1S/C28H27FN6O3/c1-17(20-14-37-15-20)38-25-11-18(19-12-33-35(13-19)8-9-36-2)10-24-26(25)28(32-16-31-24)34-23-6-5-22-21(27(23)29)4-3-7-30-22/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,31,32,34)/t17-/m1/s1
InChIKeyGJUVORLSYMUSJR-QGZVFWFLSA-N
XLogP4.98
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine (CID 165120613) is N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine is COCCn1cc(-c2cc(O[C@H](C)C3COC3)c3c(Nc4ccc5ncccc5c4F)ncnc3c2)cn1.
What is the InChIKey of N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
The InChIKey is GJUVORLSYMUSJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-17(20-14-37-15-20)38-25-11-18(19-12-33-35(13-19)8-9-36-2)10-24-26(25)28(32-16-31-24)34-23-6-5-22-21(27(23)29)4-3-7-30-22/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,31,32,34)/t17-/m1/s1.
What are the key properties of N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine?
N-(5-fluoroquinolin-6-yl)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine has a molecular weight of 514.56 g/mol, XLogP of 4.98, 9 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)-7-[1-(2-methoxyethyl)pyrazol-4-yl]-5-[(1R)-1-(oxetan-3-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 165120613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).