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

C29H32FN5O — CID 127033987

IUPACN-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
SMILESCc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4F)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C29H32FN5O/c1-22-31-28-10-6-4-8-26(28)29(32-22)33(2)24-11-13-25(14-12-24)36-20-19-34-15-17-35(18-16-34)21-23-7-3-5-9-27(23)30/h3-14H,15-21H2,1-2H3
InChIKeyQAJHCCCXXMZOAI-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.04
Rot. Bonds8

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

N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine (PubChem CID 127033987) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
PubChem CID127033987
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC NameN-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine
SMILESCc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4F)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C29H32FN5O/c1-22-31-28-10-6-4-8-26(28)29(32-22)33(2)24-11-13-25(14-12-24)36-20-19-34-15-17-35(18-16-34)21-23-7-3-5-9-27(23)30/h3-14H,15-21H2,1-2H3
InChIKeyQAJHCCCXXMZOAI-UHFFFAOYSA-N
XLogP5.04
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine with MolForge

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Related Compounds

Verubulin
CID 11414799
5-{[1-(2-Fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine
CID 23729147
CP-31398
CID 9950868
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
N~4~-benzyl-N~2~-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 1330474
CID 2952997
CID 2952997
4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
1-(4-(2-Fluorophenyl)piperazin-1-yl)-3-(quinazolin-4-yloxy)propan-2-ol (3d)
CID 118796624
2-(fluoromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11208709
2-chloro-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
CID 11738112

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The IUPAC name of N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine (CID 127033987) is N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine.
What is the SMILES notation for N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The canonical SMILES for N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine is Cc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4F)CC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
The InChIKey is QAJHCCCXXMZOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-22-31-28-10-6-4-8-26(28)29(32-22)33(2)24-11-13-25(14-12-24)36-20-19-34-15-17-35(18-16-34)21-23-7-3-5-9-27(23)30/h3-14H,15-21H2,1-2H3.
What are the key properties of N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine?
N-[4-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine has a molecular weight of 485.61 g/mol, XLogP of 5.04, 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-[(2-fluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N,2-dimethylquinazolin-4-amine is sourced from PubChem (CID 127033987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).