2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine

C28H26N4O — CID 151035556

IUPAC2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2cc(C3CCCNC3)ccc2n1
InChIInChI=1S/C28H26N4O/c1-3-27-31-25-13-11-20(21-8-7-15-29-18-21)17-24(25)28(32-27)30-22-12-14-26(19(2)16-22)33-23-9-5-4-6-10-23/h1,4-6,9-14,16-17,21,29H,7-8,15,18H2,2H3,(H,30,31,32)
InChIKeyMAZPELKUKGFLSG-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.92
Rot. Bonds5

About 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine

2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine (PubChem CID 151035556) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine.

Molecular Properties

Compound Name2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine
PubChem CID151035556
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine
SMILESC#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2cc(C3CCCNC3)ccc2n1
InChIInChI=1S/C28H26N4O/c1-3-27-31-25-13-11-20(21-8-7-15-29-18-21)17-24(25)28(32-27)30-22-12-14-26(19(2)16-22)33-23-9-5-4-6-10-23/h1,4-6,9-14,16-17,21,29H,7-8,15,18H2,2H3,(H,30,31,32)
InChIKeyMAZPELKUKGFLSG-UHFFFAOYSA-N
XLogP5.92
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine?
The IUPAC name of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine (CID 151035556) is 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine.
What is the SMILES notation for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine?
The canonical SMILES for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine is C#Cc1nc(Nc2ccc(Oc3ccccc3)c(C)c2)c2cc(C3CCCNC3)ccc2n1.
What is the InChIKey of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine?
The InChIKey is MAZPELKUKGFLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-3-27-31-25-13-11-20(21-8-7-15-29-18-21)17-24(25)28(32-27)30-22-12-14-26(19(2)16-22)33-23-9-5-4-6-10-23/h1,4-6,9-14,16-17,21,29H,7-8,15,18H2,2H3,(H,30,31,32).
What are the key properties of 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine?
2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine has a molecular weight of 434.54 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine is sourced from PubChem (CID 151035556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).