N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine

C33H41N5O — CID 127033634

IUPACN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
SMILESCc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C33H41N5O/c1-25-34-31-9-7-6-8-30(31)32(35-25)36(5)28-14-16-29(17-15-28)39-23-22-37-18-20-38(21-19-37)24-26-10-12-27(13-11-26)33(2,3)4/h6-17H,18-24H2,1-5H3
InChIKeyXKSUACZCIOIJIV-UHFFFAOYSA-N
MW523.73 g/mol
LogP6.20
Rot. Bonds8

About N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine

N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine (PubChem CID 127033634) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
PubChem CID127033634
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC NameN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
SMILESCc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C33H41N5O/c1-25-34-31-9-7-6-8-30(31)32(35-25)36(5)28-14-16-29(17-15-28)39-23-22-37-18-20-38(21-19-37)24-26-10-12-27(13-11-26)33(2,3)4/h6-17H,18-24H2,1-5H3
InChIKeyXKSUACZCIOIJIV-UHFFFAOYSA-N
XLogP6.20
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The IUPAC name of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine (CID 127033634) is N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine.
What is the SMILES notation for N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The canonical SMILES for N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine is Cc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The InChIKey is XKSUACZCIOIJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c1-25-34-31-9-7-6-8-30(31)32(35-25)36(5)28-14-16-29(17-15-28)39-23-22-37-18-20-38(21-19-37)24-26-10-12-27(13-11-26)33(2,3)4/h6-17H,18-24H2,1-5H3.
What are the key properties of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine has a molecular weight of 523.73 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine is sourced from PubChem (CID 127033634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).