5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one

C38H32FN7O3 — CID 169320891

IUPAC5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one
SMILESCOc1ccc(Cn2c(-c3ccncc3)nc3c(-c4cccc(F)n4)cc(-c4cccc5c4cnn5C4CCCCO4)c(N)c3c2=O)cc1
InChIInChI=1S/C38H32FN7O3/c1-48-25-13-11-23(12-14-25)22-45-37(24-15-17-41-18-16-24)44-36-28(30-7-5-9-32(39)43-30)20-27(35(40)34(36)38(45)47)26-6-4-8-31-29(26)21-42-46(31)33-10-2-3-19-49-33/h4-9,11-18,20-21,33H,2-3,10,19,22,40H2,1H3
InChIKeyUDKJNZPZFCOTKC-UHFFFAOYSA-N
MW653.72 g/mol
LogP7.01
Rot. Bonds7

About 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one

5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one (PubChem CID 169320891) has the molecular formula C38H32FN7O3 and a molecular weight of 653.72 g/mol. Its IUPAC name is 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one
PubChem CID169320891
Molecular FormulaC38H32FN7O3
Molecular Weight653.72 g/mol
Exact Mass653.26
IUPAC Name5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one
SMILESCOc1ccc(Cn2c(-c3ccncc3)nc3c(-c4cccc(F)n4)cc(-c4cccc5c4cnn5C4CCCCO4)c(N)c3c2=O)cc1
InChIInChI=1S/C38H32FN7O3/c1-48-25-13-11-23(12-14-25)22-45-37(24-15-17-41-18-16-24)44-36-28(30-7-5-9-32(39)43-30)20-27(35(40)34(36)38(45)47)26-6-4-8-31-29(26)21-42-46(31)33-10-2-3-19-49-33/h4-9,11-18,20-21,33H,2-3,10,19,22,40H2,1H3
InChIKeyUDKJNZPZFCOTKC-UHFFFAOYSA-N
XLogP7.01
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one?
The IUPAC name of 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one (CID 169320891) is 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one.
What is the SMILES notation for 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one?
The canonical SMILES for 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one is COc1ccc(Cn2c(-c3ccncc3)nc3c(-c4cccc(F)n4)cc(-c4cccc5c4cnn5C4CCCCO4)c(N)c3c2=O)cc1.
What is the InChIKey of 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one?
The InChIKey is UDKJNZPZFCOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN7O3/c1-48-25-13-11-23(12-14-25)22-45-37(24-15-17-41-18-16-24)44-36-28(30-7-5-9-32(39)43-30)20-27(35(40)34(36)38(45)47)26-6-4-8-31-29(26)21-42-46(31)33-10-2-3-19-49-33/h4-9,11-18,20-21,33H,2-3,10,19,22,40H2,1H3.
What are the key properties of 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one?
5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one has a molecular weight of 653.72 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(6-fluoro-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]-6-[1-(oxan-2-yl)indazol-4-yl]-2-pyridin-4-ylquinazolin-4-one is sourced from PubChem (CID 169320891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).