N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C30H27ClF2N4O4S2 — CID 22017661

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCCC(OCCS(C)(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
InChIInChI=1S/C30H27ClF2N4O4S2/c1-3-27(40-9-10-43(2,38)39)30-37-26(16-42-30)21-13-22-25(14-24(21)33)34-17-35-29(22)36-20-7-8-28(23(31)12-20)41-15-18-5-4-6-19(32)11-18/h4-8,11-14,16-17,27H,3,9-10,15H2,1-2H3,(H,34,35,36)
InChIKeyKENSBUAUJMYYBW-UHFFFAOYSA-N
MW645.15 g/mol
LogP7.52
Rot. Bonds12

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22017661) has the molecular formula C30H27ClF2N4O4S2 and a molecular weight of 645.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID22017661
Molecular FormulaC30H27ClF2N4O4S2
Molecular Weight645.15 g/mol
Exact Mass644.11
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCCC(OCCS(C)(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
InChIInChI=1S/C30H27ClF2N4O4S2/c1-3-27(40-9-10-43(2,38)39)30-37-26(16-42-30)21-13-22-25(14-24(21)33)34-17-35-29(22)36-20-7-8-28(23(31)12-20)41-15-18-5-4-6-19(32)11-18/h4-8,11-14,16-17,27H,3,9-10,15H2,1-2H3,(H,34,35,36)
InChIKeyKENSBUAUJMYYBW-UHFFFAOYSA-N
XLogP7.52
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.15
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22017661) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(OCCS(C)(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is KENSBUAUJMYYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N4O4S2/c1-3-27(40-9-10-43(2,38)39)30-37-26(16-42-30)21-13-22-25(14-24(21)33)34-17-35-29(22)36-20-7-8-28(23(31)12-20)41-15-18-5-4-6-19(32)11-18/h4-8,11-14,16-17,27H,3,9-10,15H2,1-2H3,(H,34,35,36).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 645.15 g/mol, XLogP of 7.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-methylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22017661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).