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

C33H25ClFN5O4S2 — CID 22018218

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C33H25ClFN5O4S2/c1-20(44-31(46(41)42)16-24-7-2-3-12-36-24)33-40-29(18-45-33)22-8-10-28-26(14-22)32(38-19-37-28)39-25-9-11-30(27(34)15-25)43-17-21-5-4-6-23(35)13-21/h2-15,18-20H,16-17H2,1H3,(H,37,38,39)
InChIKeyQTCSVEKWEYUBCH-UHFFFAOYSA-N
MW674.18 g/mol
LogP7.59
Rot. Bonds10

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 22018218) has the molecular formula C33H25ClFN5O4S2 and a molecular weight of 674.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID22018218
Molecular FormulaC33H25ClFN5O4S2
Molecular Weight674.18 g/mol
Exact Mass673.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C33H25ClFN5O4S2/c1-20(44-31(46(41)42)16-24-7-2-3-12-36-24)33-40-29(18-45-33)22-8-10-28-26(14-22)32(38-19-37-28)39-25-9-11-30(27(34)15-25)43-17-21-5-4-6-23(35)13-21/h2-15,18-20H,16-17H2,1H3,(H,37,38,39)
InChIKeyQTCSVEKWEYUBCH-UHFFFAOYSA-N
XLogP7.59
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.18
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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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-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 22018218) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CC(OC(Cc1ccccn1)=S(=O)=O)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is QTCSVEKWEYUBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClFN5O4S2/c1-20(44-31(46(41)42)16-24-7-2-3-12-36-24)33-40-29(18-45-33)22-8-10-28-26(14-22)32(38-19-37-28)39-25-9-11-30(27(34)15-25)43-17-21-5-4-6-23(35)13-21/h2-15,18-20H,16-17H2,1H3,(H,37,38,39).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 674.18 g/mol, XLogP of 7.59, 10 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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 22018218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).