N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide

C28H29F2N5O2S — CID 155391735

IUPACN-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H29F2N5O2S/c1-2-19-10-20(11-21-14-32-28(34-27(19)21)33-24-12-22(29)15-31-16-24)25-9-8-23(13-26(25)30)35-38(36,37)17-18-6-4-3-5-7-18/h3-11,13-14,22,24,31,35H,2,12,15-17H2,1H3,(H,32,33,34)/t22-,24-/m0/s1
InChIKeyPRCQHGIDZGEAEG-UPVQGACJSA-N
MW537.64 g/mol
LogP5.05
Rot. Bonds8

About N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide

N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 155391735) has the molecular formula C28H29F2N5O2S and a molecular weight of 537.64 g/mol. Its IUPAC name is N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
PubChem CID155391735
Molecular FormulaC28H29F2N5O2S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC NameN-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H29F2N5O2S/c1-2-19-10-20(11-21-14-32-28(34-27(19)21)33-24-12-22(29)15-31-16-24)25-9-8-23(13-26(25)30)35-38(36,37)17-18-6-4-3-5-7-18/h3-11,13-14,22,24,31,35H,2,12,15-17H2,1H3,(H,32,33,34)/t22-,24-/m0/s1
InChIKeyPRCQHGIDZGEAEG-UPVQGACJSA-N
XLogP5.05
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975774
N-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylquinazolin-6-yl]phenyl]-1-(1-methylpyrazol-4-yl)methanesulfonamide
CID 164843145
3-[[6-[5-(benzylsulfonylamino)-2-fluorophenyl]quinazolin-2-yl]amino]piperidine-1-carboxylic acid
CID 175220828
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
CID 166740466
8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164959268
N-[4-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-methylphenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146603651
N-(4-bromo-3-fluorophenyl)-1-phenylmethanesulfonamide
CID 65430137
1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 167358730
6-[4-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxyphenyl]-8-ethyl-N-(4-ethylcyclohexyl)quinazolin-2-amine
CID 148674155
1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528321
N-[6-chloro-2,3-difluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 146528337
N-[4-chloro-2-fluoro-3-[2-(piperidin-3-ylamino)quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391742

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide (CID 155391735) is N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)cc2F)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is PRCQHGIDZGEAEG-UPVQGACJSA-N. The full InChI is InChI=1S/C28H29F2N5O2S/c1-2-19-10-20(11-21-14-32-28(34-27(19)21)33-24-12-22(29)15-31-16-24)25-9-8-23(13-26(25)30)35-38(36,37)17-18-6-4-3-5-7-18/h3-11,13-14,22,24,31,35H,2,12,15-17H2,1H3,(H,32,33,34)/t22-,24-/m0/s1.
What are the key properties of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide?
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 537.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155391735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).