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

C32H38ClN5O — CID 127033340

IUPACN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine
SMILESCN(c1ccc(OCCN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C32H38ClN5O/c1-32(2,3)25-11-9-24(10-12-25)23-38-19-17-37(18-20-38)21-22-39-27-15-13-26(14-16-27)36(4)30-28-7-5-6-8-29(28)34-31(33)35-30/h5-16H,17-23H2,1-4H3
InChIKeyNDXKOVCFXNMDSY-UHFFFAOYSA-N
MW544.14 g/mol
LogP6.55
Rot. Bonds8

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

N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine (PubChem CID 127033340) has the molecular formula C32H38ClN5O and a molecular weight of 544.14 g/mol. Its IUPAC name is N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine
PubChem CID127033340
Molecular FormulaC32H38ClN5O
Molecular Weight544.14 g/mol
Exact Mass543.28
IUPAC NameN-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine
SMILESCN(c1ccc(OCCN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C32H38ClN5O/c1-32(2,3)25-11-9-24(10-12-25)23-38-19-17-37(18-20-38)21-22-39-27-15-13-26(14-16-27)36(4)30-28-7-5-6-8-29(28)34-31(33)35-30/h5-16H,17-23H2,1-4H3
InChIKeyNDXKOVCFXNMDSY-UHFFFAOYSA-N
XLogP6.55
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.14
LogP ≤ 56.55
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]-2-chloro-N-methylquinazolin-4-amine?
The IUPAC name of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine (CID 127033340) is N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine.
What is the SMILES notation for N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine?
The canonical SMILES for N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine is CN(c1ccc(OCCN2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc1)c1nc(Cl)nc2ccccc12.
What is the InChIKey of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine?
The InChIKey is NDXKOVCFXNMDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O/c1-32(2,3)25-11-9-24(10-12-25)23-38-19-17-37(18-20-38)21-22-39-27-15-13-26(14-16-27)36(4)30-28-7-5-6-8-29(28)34-31(33)35-30/h5-16H,17-23H2,1-4H3.
What are the key properties of N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine?
N-[4-[2-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-2-chloro-N-methylquinazolin-4-amine has a molecular weight of 544.14 g/mol, XLogP of 6.55, 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]-2-chloro-N-methylquinazolin-4-amine is sourced from PubChem (CID 127033340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).