N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine

C26H25ClFN5O3S — CID 148597163

IUPACN-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine
SMILESO=S(=O)(CCN1CCOCC1)Cc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C26H25ClFN5O3S/c27-23-13-21(2-3-24(23)28)32-26-22-12-19(1-4-25(22)30-17-31-26)20-11-18(14-29-15-20)16-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,17H,5-10,16H2,(H,30,31,32)
InChIKeyNBUCANBBYLFTAL-UHFFFAOYSA-N
MW542.04 g/mol
LogP4.47
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 148597163) has the molecular formula C26H25ClFN5O3S and a molecular weight of 542.04 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID148597163
Molecular FormulaC26H25ClFN5O3S
Molecular Weight542.04 g/mol
Exact Mass541.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine
SMILESO=S(=O)(CCN1CCOCC1)Cc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIInChI=1S/C26H25ClFN5O3S/c27-23-13-21(2-3-24(23)28)32-26-22-12-19(1-4-25(22)30-17-31-26)20-11-18(14-29-15-20)16-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,17H,5-10,16H2,(H,30,31,32)
InChIKeyNBUCANBBYLFTAL-UHFFFAOYSA-N
XLogP4.47
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 121427590
N-(3-chloro-4-fluorophenyl)-6-[(E)-5-morpholin-4-ylpent-1-enyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
CID 18176148
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-(3-chloro-4-fluorophenyl)-6-[4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10277532
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 54292327
N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69179588
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066
6-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 69177666
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4,4-difluoro-7-morpholin-4-ylhept-2-enamide
CID 57118656

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine (CID 148597163) is N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine is O=S(=O)(CCN1CCOCC1)Cc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is NBUCANBBYLFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3S/c27-23-13-21(2-3-24(23)28)32-26-22-12-19(1-4-25(22)30-17-31-26)20-11-18(14-29-15-20)16-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,17H,5-10,16H2,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 542.04 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[5-(2-morpholin-4-ylethylsulfonylmethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 148597163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).