(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine

C20H18F3N9O — CID 142624239

IUPAC(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine
SMILESCc1nc(-c2ccc3c(-c4nc(/N=C5/CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C20H18F3N9O/c1-9-3-4-11(7-24-9)27-19-25-8-13(20(21,22)23)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)33-32-18/h5-6,8-9,24H,3-4,7H2,1-2H3,(H,28,30,31)/b27-11-/t9-/m0/s1
InChIKeyJNOWHMSXYHSAJY-VHEZQNKJSA-N
MW457.42 g/mol
LogP3.64
Rot. Bonds3

About (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine

(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine (PubChem CID 142624239) has the molecular formula C20H18F3N9O and a molecular weight of 457.42 g/mol. Its IUPAC name is (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine.

Molecular Properties

Compound Name(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine
PubChem CID142624239
Molecular FormulaC20H18F3N9O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine
SMILESCc1nc(-c2ccc3c(-c4nc(/N=C5/CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C20H18F3N9O/c1-9-3-4-11(7-24-9)27-19-25-8-13(20(21,22)23)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)33-32-18/h5-6,8-9,24H,3-4,7H2,1-2H3,(H,28,30,31)/b27-11-/t9-/m0/s1
InChIKeyJNOWHMSXYHSAJY-VHEZQNKJSA-N
XLogP3.64
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
(R)-2-((S)-4-(3,5-difluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl)piperazin-2-yl)-3-methylbutan-2-ol
CID 53308750
(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
Ipivivint
CID 136213660
[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
Plk4-IN-4
CID 168279678
(2R)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583135
(2S)-2-[(2S)-4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-3-methylbutan-2-ol
CID 71583137
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
1-Ethyl-3-(5-pyridin-2-yl-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
CID 44571860

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine?
The IUPAC name of (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine (CID 142624239) is (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine.
What is the SMILES notation for (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine?
The canonical SMILES for (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine is Cc1nc(-c2ccc3c(-c4nc(/N=C5/CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1.
What is the InChIKey of (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine?
The InChIKey is JNOWHMSXYHSAJY-VHEZQNKJSA-N. The full InChI is InChI=1S/C20H18F3N9O/c1-9-3-4-11(7-24-9)27-19-25-8-13(20(21,22)23)16(29-19)15-12-5-6-14(28-17(12)31-30-15)18-26-10(2)33-32-18/h5-6,8-9,24H,3-4,7H2,1-2H3,(H,28,30,31)/b27-11-/t9-/m0/s1.
What are the key properties of (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine?
(Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine has a molecular weight of 457.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-6-methyl-N-[4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-imine is sourced from PubChem (CID 142624239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).