N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine

C26H25FN4O — CID 141446351

IUPACN-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine
SMILESCN1CC[C@H](Oc2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)[C@H](F)C1
InChIInChI=1S/C26H25FN4O/c1-31-15-14-24(23(27)17-31)32-21-12-10-20(11-13-21)29-26-28-16-19-8-5-9-22(25(19)30-26)18-6-3-2-4-7-18/h2-13,16,23-24H,14-15,17H2,1H3,(H,28,29,30)/t23-,24+/m1/s1
InChIKeyNXLAPUIEIYXYDC-RPWUZVMVSA-N
MW428.51 g/mol
LogP5.46
Rot. Bonds5

About N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine

N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine (PubChem CID 141446351) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine
PubChem CID141446351
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC NameN-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine
SMILESCN1CC[C@H](Oc2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)[C@H](F)C1
InChIInChI=1S/C26H25FN4O/c1-31-15-14-24(23(27)17-31)32-21-12-10-20(11-13-21)29-26-28-16-19-8-5-9-22(25(19)30-26)18-6-3-2-4-7-18/h2-13,16,23-24H,14-15,17H2,1H3,(H,28,29,30)/t23-,24+/m1/s1
InChIKeyNXLAPUIEIYXYDC-RPWUZVMVSA-N
XLogP5.46
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine?
The IUPAC name of N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine (CID 141446351) is N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine.
What is the SMILES notation for N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine?
The canonical SMILES for N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine is CN1CC[C@H](Oc2ccc(Nc3ncc4cccc(-c5ccccc5)c4n3)cc2)[C@H](F)C1.
What is the InChIKey of N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine?
The InChIKey is NXLAPUIEIYXYDC-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-31-15-14-24(23(27)17-31)32-21-12-10-20(11-13-21)29-26-28-16-19-8-5-9-22(25(19)30-26)18-6-3-2-4-7-18/h2-13,16,23-24H,14-15,17H2,1H3,(H,28,29,30)/t23-,24+/m1/s1.
What are the key properties of N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine?
N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine has a molecular weight of 428.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyphenyl]-8-phenylquinazolin-2-amine is sourced from PubChem (CID 141446351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).