N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C33H27ClFN5O4S2 — CID 68876888

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C33H27ClFN5O4S2/c1-21(43-13-14-46(41,42)31-7-2-3-12-36-31)33-40-29(19-45-33)23-8-10-28-26(16-23)32(38-20-37-28)39-25-9-11-30(27(34)17-25)44-18-22-5-4-6-24(35)15-22/h2-12,15-17,19-21H,13-14,18H2,1H3,(H,37,38,39)
InChIKeyGQTWKVDOQUOZMJ-UHFFFAOYSA-N
MW676.20 g/mol
LogP7.81
Rot. Bonds12

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68876888) has the molecular formula C33H27ClFN5O4S2 and a molecular weight of 676.20 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID68876888
Molecular FormulaC33H27ClFN5O4S2
Molecular Weight676.20 g/mol
Exact Mass675.12
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C33H27ClFN5O4S2/c1-21(43-13-14-46(41,42)31-7-2-3-12-36-31)33-40-29(19-45-33)23-8-10-28-26(16-23)32(38-20-37-28)39-25-9-11-30(27(34)17-25)44-18-22-5-4-6-24(35)15-22/h2-12,15-17,19-21H,13-14,18H2,1H3,(H,37,38,39)
InChIKeyGQTWKVDOQUOZMJ-UHFFFAOYSA-N
XLogP7.81
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.20
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68876888) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is GQTWKVDOQUOZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN5O4S2/c1-21(43-13-14-46(41,42)31-7-2-3-12-36-31)33-40-29(19-45-33)23-8-10-28-26(16-23)32(38-20-37-28)39-25-9-11-30(27(34)17-25)44-18-22-5-4-6-24(35)15-22/h2-12,15-17,19-21H,13-14,18H2,1H3,(H,37,38,39).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 676.20 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68876888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).