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

C28H30F2N6O2S — CID 155399568

IUPACN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3F)nc2C)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H30F2N6O2S/c1-3-18-10-20(11-21-13-32-28(35-27(18)21)34-23-12-22(29)14-31-15-23)24-8-9-26(33-17(24)2)36-39(37,38)16-19-6-4-5-7-25(19)30/h4-11,13,22-23,31H,3,12,14-16H2,1-2H3,(H,33,36)(H,32,34,35)/t22-,23-/m0/s1
InChIKeySPPPNQLSZSZHCS-GOTSBHOMSA-N
MW552.65 g/mol
LogP4.76
Rot. Bonds8

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

N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 155399568) has the molecular formula C28H30F2N6O2S and a molecular weight of 552.65 g/mol. Its IUPAC name is N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID155399568
Molecular FormulaC28H30F2N6O2S
Molecular Weight552.65 g/mol
Exact Mass552.21
IUPAC NameN-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3F)nc2C)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12
InChIInChI=1S/C28H30F2N6O2S/c1-3-18-10-20(11-21-13-32-28(35-27(18)21)34-23-12-22(29)14-31-15-23)24-8-9-26(33-17(24)2)36-39(37,38)16-19-6-4-5-7-25(19)30/h4-11,13,22-23,31H,3,12,14-16H2,1-2H3,(H,33,36)(H,32,34,35)/t22-,23-/m0/s1
InChIKeySPPPNQLSZSZHCS-GOTSBHOMSA-N
XLogP4.76
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide (CID 155399568) is N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)Cc3ccccc3F)nc2C)cc2cnc(N[C@@H]3CNC[C@@H](F)C3)nc12.
What is the InChIKey of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is SPPPNQLSZSZHCS-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H30F2N6O2S/c1-3-18-10-20(11-21-13-32-28(35-27(18)21)34-23-12-22(29)14-31-15-23)24-8-9-26(33-17(24)2)36-39(37,38)16-19-6-4-5-7-25(19)30/h4-11,13,22-23,31H,3,12,14-16H2,1-2H3,(H,33,36)(H,32,34,35)/t22-,23-/m0/s1.
What are the key properties of N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide?
N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 552.65 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-6-methyl-2-pyridinyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 155399568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).