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

C28H29F2N5O2S — CID 155391406

IUPACN-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H29F2N5O2S/c1-2-19-10-21(11-22-14-32-28(34-27(19)22)33-24-13-23(29)15-31-16-24)20-8-9-26(25(30)12-20)35-38(36,37)17-18-6-4-3-5-7-18/h3-12,14,23-24,31,35H,2,13,15-17H2,1H3,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyPBTANQQDGUXDEO-ZEQRLZLVSA-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]-2-fluorophenyl]-1-phenylmethanesulfonamide

N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 155391406) 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]-2-fluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide
PubChem CID155391406
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]-2-fluorophenyl]-1-phenylmethanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H29F2N5O2S/c1-2-19-10-21(11-22-14-32-28(34-27(19)22)33-24-13-23(29)15-31-16-24)20-8-9-26(25(30)12-20)35-38(36,37)17-18-6-4-3-5-7-18/h3-12,14,23-24,31,35H,2,13,15-17H2,1H3,(H,32,33,34)/t23-,24-/m0/s1
InChIKeyPBTANQQDGUXDEO-ZEQRLZLVSA-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

4-amino-6-[[(1S)-1-[6-fluoro-4-(2-methylsulfonylethylamino)-3-phenylquinolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 49872925
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
N-[2,6-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391672
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391693
N-[2,3-difluoro-4-[2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
CID 155391700
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 155399414
2-[4-(methylsulfonyl)-1-piperazinyl]-N-(1-phenylethyl)-4-quinazolinamine
CID 2954542
N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 44129212
2-[[6-iodo-2-(4-methylpiperazin-1-yl)quinazolin-4-yl]amino]-N-phenylethanesulfonamide
CID 45379922
N-[2,4-difluoro-3-(quinazolin-6-ylamino)phenyl]propane-1-sulfonamide
CID 60197208

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 155391406) is N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3)c(F)c2)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]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is PBTANQQDGUXDEO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H29F2N5O2S/c1-2-19-10-21(11-22-14-32-28(34-27(19)22)33-24-13-23(29)15-31-16-24)20-8-9-26(25(30)12-20)35-38(36,37)17-18-6-4-3-5-7-18/h3-12,14,23-24,31,35H,2,13,15-17H2,1H3,(H,32,33,34)/t23-,24-/m0/s1.
What are the key properties of N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-2-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]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155391406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).