N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide

C26H24F3N5O2S — CID 155391693

IUPACN-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1c(F)cc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3c2)cc1F
InChIInChI=1S/C26H24F3N5O2S/c27-20-11-21(14-30-13-20)32-26-31-12-19-8-17(6-7-24(19)33-26)18-9-22(28)25(23(29)10-18)34-37(35,36)15-16-4-2-1-3-5-16/h1-10,12,20-21,30,34H,11,13-15H2,(H,31,32,33)/t20-,21-/m0/s1
InChIKeyIUCDYPZJMWCSTG-SFTDATJTSA-N
MW527.57 g/mol
LogP4.63
Rot. Bonds7

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

N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 155391693) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID155391693
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC NameN-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)Nc1c(F)cc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3c2)cc1F
InChIInChI=1S/C26H24F3N5O2S/c27-20-11-21(14-30-13-20)32-26-31-12-19-8-17(6-7-24(19)33-26)18-9-22(28)25(23(29)10-18)34-37(35,36)15-16-4-2-1-3-5-16/h1-10,12,20-21,30,34H,11,13-15H2,(H,31,32,33)/t20-,21-/m0/s1
InChIKeyIUCDYPZJMWCSTG-SFTDATJTSA-N
XLogP4.63
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide (CID 155391693) is N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)Nc1c(F)cc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3c2)cc1F.
What is the InChIKey of N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is IUCDYPZJMWCSTG-SFTDATJTSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c27-20-11-21(14-30-13-20)32-26-31-12-19-8-17(6-7-24(19)33-26)18-9-22(28)25(23(29)10-18)34-37(35,36)15-16-4-2-1-3-5-16/h1-10,12,20-21,30,34H,11,13-15H2,(H,31,32,33)/t20-,21-/m0/s1.
What are the key properties of N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide?
N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 527.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 155391693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).