8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

C27H24F5N5O2S — CID 164959268

IUPAC8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccc(F)cc1)Cc1ccc(-c2cc(C(F)F)c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F
InChIInChI=1S/C27H24F5N5O2S/c28-18-5-1-15(2-6-18)13-40(38,39)14-17-4-3-16(7-22(17)30)23-9-21(26(31)32)25-24(36-23)12-34-27(37-25)35-20-8-19(29)10-33-11-20/h1-7,9,12,19-20,26,33H,8,10-11,13-14H2,(H,34,35,37)/t19-,20-/m0/s1
InChIKeyBPIBKRGSDHHZPY-PMACEKPBSA-N
MW577.58 g/mol
LogP5.13
Rot. Bonds8

About 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine

8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine (PubChem CID 164959268) has the molecular formula C27H24F5N5O2S and a molecular weight of 577.58 g/mol. Its IUPAC name is 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
PubChem CID164959268
Molecular FormulaC27H24F5N5O2S
Molecular Weight577.58 g/mol
Exact Mass577.16
IUPAC Name8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
SMILESO=S(=O)(Cc1ccc(F)cc1)Cc1ccc(-c2cc(C(F)F)c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F
InChIInChI=1S/C27H24F5N5O2S/c28-18-5-1-15(2-6-18)13-40(38,39)14-17-4-3-16(7-22(17)30)23-9-21(26(31)32)25-24(36-23)12-34-27(37-25)35-20-8-19(29)10-33-11-20/h1-7,9,12,19-20,26,33H,8,10-11,13-14H2,(H,34,35,37)/t19-,20-/m0/s1
InChIKeyBPIBKRGSDHHZPY-PMACEKPBSA-N
XLogP5.13
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine
CID 164975774
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
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-[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
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
N-[4-[8-ethyl-2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]quinazolin-6-yl]-3-fluorophenyl]-1-phenylmethanesulfonamide
CID 155391735
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
6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine
CID 165048685
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
tert-butyl (3S,5S)-3-[[8-ethyl-6-[3-fluoro-4-(3,3,3-trifluoropropylsulfonylamino)phenyl]pyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 154687021
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
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

Frequently Asked Questions

What is the IUPAC name of 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The IUPAC name of 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) is 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is O=S(=O)(Cc1ccc(F)cc1)Cc1ccc(-c2cc(C(F)F)c3nc(N[C@@H]4CNC[C@@H](F)C4)ncc3n2)cc1F.
What is the InChIKey of 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
The InChIKey is BPIBKRGSDHHZPY-PMACEKPBSA-N. The full InChI is InChI=1S/C27H24F5N5O2S/c28-18-5-1-15(2-6-18)13-40(38,39)14-17-4-3-16(7-22(17)30)23-9-21(26(31)32)25-24(36-23)12-34-27(37-25)35-20-8-19(29)10-33-11-20/h1-7,9,12,19-20,26,33H,8,10-11,13-14H2,(H,34,35,37)/t19-,20-/m0/s1.
What are the key properties of 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine?
8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine has a molecular weight of 577.58 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethyl)-6-[3-fluoro-4-[(4-fluorophenyl)methylsulfonylmethyl]phenyl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrido[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 164959268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).