2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine

C28H28ClF2N5O — CID 127033339

IUPAC2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine
SMILESCN(c1ccc(OCCN2CCN(Cc3ccc(F)c(F)c3)CC2)cc1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C28H28ClF2N5O/c1-34(27-23-4-2-3-5-26(23)32-28(29)33-27)21-7-9-22(10-8-21)37-17-16-35-12-14-36(15-13-35)19-20-6-11-24(30)25(31)18-20/h2-11,18H,12-17,19H2,1H3
InChIKeySGCBGQGWNSYZHA-UHFFFAOYSA-N
MW524.02 g/mol
LogP5.53
Rot. Bonds8

About 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine

2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine (PubChem CID 127033339) has the molecular formula C28H28ClF2N5O and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine
PubChem CID127033339
Molecular FormulaC28H28ClF2N5O
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC Name2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine
SMILESCN(c1ccc(OCCN2CCN(Cc3ccc(F)c(F)c3)CC2)cc1)c1nc(Cl)nc2ccccc12
InChIInChI=1S/C28H28ClF2N5O/c1-34(27-23-4-2-3-5-26(23)32-28(29)33-27)21-7-9-22(10-8-21)37-17-16-35-12-14-36(15-13-35)19-20-6-11-24(30)25(31)18-20/h2-11,18H,12-17,19H2,1H3
InChIKeySGCBGQGWNSYZHA-UHFFFAOYSA-N
XLogP5.53
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine?
The IUPAC name of 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine (CID 127033339) is 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine?
The canonical SMILES for 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine is CN(c1ccc(OCCN2CCN(Cc3ccc(F)c(F)c3)CC2)cc1)c1nc(Cl)nc2ccccc12.
What is the InChIKey of 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine?
The InChIKey is SGCBGQGWNSYZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O/c1-34(27-23-4-2-3-5-26(23)32-28(29)33-27)21-7-9-22(10-8-21)37-17-16-35-12-14-36(15-13-35)19-20-6-11-24(30)25(31)18-20/h2-11,18H,12-17,19H2,1H3.
What are the key properties of 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine?
2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine has a molecular weight of 524.02 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-N-methylquinazolin-4-amine is sourced from PubChem (CID 127033339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).