6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

C26H25F2N5O2S — CID 164975774

IUPAC6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F
InChIInChI=1S/C26H25F2N5O2S/c27-20-11-21(13-29-12-20)31-26-30-14-25-24(33-26)9-8-23(32-25)18-6-7-19(22(28)10-18)16-36(34,35)15-17-4-2-1-3-5-17/h1-10,14,20-21,29H,11-13,15-16H2,(H,30,31,33)/t20-,21-/m0/s1
InChIKeyDTHNUOPAEDPSJD-SFTDATJTSA-N
MW509.58 g/mol
LogP4.06
Rot. Bonds7

About 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 164975774) has the molecular formula C26H25F2N5O2S and a molecular weight of 509.58 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID164975774
Molecular FormulaC26H25F2N5O2S
Molecular Weight509.58 g/mol
Exact Mass509.17
IUPAC Name6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F
InChIInChI=1S/C26H25F2N5O2S/c27-20-11-21(13-29-12-20)31-26-30-14-25-24(33-26)9-8-23(32-25)18-6-7-19(22(28)10-18)16-36(34,35)15-17-4-2-1-3-5-17/h1-10,14,20-21,29H,11-13,15-16H2,(H,30,31,33)/t20-,21-/m0/s1
InChIKeyDTHNUOPAEDPSJD-SFTDATJTSA-N
XLogP4.06
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine
CID 165048685
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
N-[2,3,5-trifluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
CID 164801936
1,1,1-trifluoro-3-[2-fluoro-4-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-8-propan-2-ylpyrido[3,2-d]pyrimidin-6-yl]anilino]propan-2-ol
CID 154687033
6-[4-[(benzyl-methylidene-oxo-λ6-sulfanyl)amino]-3-fluorophenyl]-8-ethyl-N-[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975801
4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine
CID 163976154
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
1-N-[6-[2,5-difluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 164983037
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
1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 146528247

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine (CID 164975774) is 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is O=S(=O)(Cc1ccccc1)Cc1ccc(-c2ccc3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F.
What is the InChIKey of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is DTHNUOPAEDPSJD-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25F2N5O2S/c27-20-11-21(13-29-12-20)31-26-30-14-25-24(33-26)9-8-23(32-25)18-6-7-19(22(28)10-18)16-36(34,35)15-17-4-2-1-3-5-17/h1-10,14,20-21,29H,11-13,15-16H2,(H,30,31,33)/t20-,21-/m0/s1.
What are the key properties of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 509.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164975774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).