N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide

C26H25ClFN5O2S — CID 155391742

IUPACN-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(Cl)c(-c2ccc3nc(NC4CCCNC4)ncc3c2)c1F
InChIInChI=1S/C26H25ClFN5O2S/c27-21-9-11-23(33-36(34,35)16-17-5-2-1-3-6-17)25(28)24(21)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32)
InChIKeyHPTBANYNILHJOI-UHFFFAOYSA-N
MW526.04 g/mol
LogP5.20
Rot. Bonds7

About N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide

N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 155391742) has the molecular formula C26H25ClFN5O2S and a molecular weight of 526.04 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID155391742
Molecular FormulaC26H25ClFN5O2S
Molecular Weight526.04 g/mol
Exact Mass525.14
IUPAC NameN-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1ccc(Cl)c(-c2ccc3nc(NC4CCCNC4)ncc3c2)c1F
InChIInChI=1S/C26H25ClFN5O2S/c27-21-9-11-23(33-36(34,35)16-17-5-2-1-3-6-17)25(28)24(21)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32)
InChIKeyHPTBANYNILHJOI-UHFFFAOYSA-N
XLogP5.20
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 175220828
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
CID 164899542
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 156701906
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
N-[6-fluoro-2,3-dimethyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenylmethanesulfonamide
CID 146451610
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 167358738
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,4-dichlorobenzenesulfonamide
CID 156833076
N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 169039469
N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351880
(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976706
6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975774

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (CID 155391742) is N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)c(-c2ccc3nc(NC4CCCNC4)ncc3c2)c1F.
What is the InChIKey of N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is HPTBANYNILHJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O2S/c27-21-9-11-23(33-36(34,35)16-17-5-2-1-3-6-17)25(28)24(21)18-8-10-22-19(13-18)14-30-26(32-22)31-20-7-4-12-29-15-20/h1-3,5-6,8-11,13-14,20,29,33H,4,7,12,15-16H2,(H,30,31,32).
What are the key properties of N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 526.04 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).