2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine

C29H34N6 — CID 121378112

IUPAC2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine
SMILESCN1CCN(C(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C29H34N6/c1-33(2)24-15-13-23(14-16-24)28-31-26-12-8-7-11-25(26)29(32-28)30-21-27(22-9-5-4-6-10-22)35-19-17-34(3)18-20-35/h4-16,27H,17-21H2,1-3H3,(H,30,31,32)
InChIKeyFFCNIMMJFQHZHG-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.76
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine

2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine (PubChem CID 121378112) has the molecular formula C29H34N6 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine
PubChem CID121378112
Molecular FormulaC29H34N6
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine
SMILESCN1CCN(C(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C29H34N6/c1-33(2)24-15-13-23(14-16-24)28-31-26-12-8-7-11-25(26)29(32-28)30-21-27(22-9-5-4-6-10-22)35-19-17-34(3)18-20-35/h4-16,27H,17-21H2,1-3H3,(H,30,31,32)
InChIKeyFFCNIMMJFQHZHG-UHFFFAOYSA-N
XLogP4.76
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine (CID 121378112) is 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine is CN1CCN(C(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine?
The InChIKey is FFCNIMMJFQHZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6/c1-33(2)24-15-13-23(14-16-24)28-31-26-12-8-7-11-25(26)29(32-28)30-21-27(22-9-5-4-6-10-22)35-19-17-34(3)18-20-35/h4-16,27H,17-21H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine?
2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine has a molecular weight of 466.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]quinazolin-4-amine is sourced from PubChem (CID 121378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).