2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine

C29H33N5 — CID 121378077

IUPAC2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine
SMILESCN(C)c1ccc(-c2nc(NCC(c3ccccc3)N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H33N5/c1-33(2)24-17-15-23(16-18-24)28-31-26-14-8-7-13-25(26)29(32-28)30-21-27(22-11-5-3-6-12-22)34-19-9-4-10-20-34/h3,5-8,11-18,27H,4,9-10,19-21H2,1-2H3,(H,30,31,32)
InChIKeyHIRNJSUAJHVAGA-UHFFFAOYSA-N
MW451.62 g/mol
LogP6.00
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine

2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine (PubChem CID 121378077) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine
PubChem CID121378077
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine
SMILESCN(C)c1ccc(-c2nc(NCC(c3ccccc3)N3CCCCC3)c3ccccc3n2)cc1
InChIInChI=1S/C29H33N5/c1-33(2)24-17-15-23(16-18-24)28-31-26-14-8-7-13-25(26)29(32-28)30-21-27(22-11-5-3-6-12-22)34-19-9-4-10-20-34/h3,5-8,11-18,27H,4,9-10,19-21H2,1-2H3,(H,30,31,32)
InChIKeyHIRNJSUAJHVAGA-UHFFFAOYSA-N
XLogP6.00
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine (CID 121378077) is 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine is CN(C)c1ccc(-c2nc(NCC(c3ccccc3)N3CCCCC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine?
The InChIKey is HIRNJSUAJHVAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-33(2)24-17-15-23(16-18-24)28-31-26-14-8-7-13-25(26)29(32-28)30-21-27(22-11-5-3-6-12-22)34-19-9-4-10-20-34/h3,5-8,11-18,27H,4,9-10,19-21H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine?
2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine has a molecular weight of 451.62 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-(2-phenyl-2-piperidin-1-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 121378077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).