N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

C31H34FN5O2 — CID 58829850

IUPACN-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OCCCN5CCCCC5)c(F)c4)ccc3C)ccc2n1
InChIInChI=1S/C31H34FN5O2/c1-21-7-8-23(18-26(21)22-9-11-28-24(17-22)20-34-31(33-2)36-28)30(38)35-25-10-12-29(27(32)19-25)39-16-6-15-37-13-4-3-5-14-37/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,35,38)(H,33,34,36)
InChIKeyWDIXVLPKQVUMJV-UHFFFAOYSA-N
MW527.64 g/mol
LogP6.29
Rot. Bonds9

About N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide

N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (PubChem CID 58829850) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
PubChem CID58829850
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC NameN-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OCCCN5CCCCC5)c(F)c4)ccc3C)ccc2n1
InChIInChI=1S/C31H34FN5O2/c1-21-7-8-23(18-26(21)22-9-11-28-24(17-22)20-34-31(33-2)36-28)30(38)35-25-10-12-29(27(32)19-25)39-16-6-15-37-13-4-3-5-14-37/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,35,38)(H,33,34,36)
InChIKeyWDIXVLPKQVUMJV-UHFFFAOYSA-N
XLogP6.29
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide (CID 58829850) is N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4ccc(OCCCN5CCCCC5)c(F)c4)ccc3C)ccc2n1.
What is the InChIKey of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
The InChIKey is WDIXVLPKQVUMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-21-7-8-23(18-26(21)22-9-11-28-24(17-22)20-34-31(33-2)36-28)30(38)35-25-10-12-29(27(32)19-25)39-16-6-15-37-13-4-3-5-14-37/h7-12,17-20H,3-6,13-16H2,1-2H3,(H,35,38)(H,33,34,36).
What are the key properties of N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide?
N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide has a molecular weight of 527.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).