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

C20H20F3N9O — CID 139330762

IUPAC4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C20H20F3N9O/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/h5-6,8-9,11,24H,3-4,7H2,1-2H3,(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1
InChIKeyIXENKZZITPBZKK-ONGXEEELSA-N
MW459.44 g/mol
LogP3.34
Rot. Bonds4

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

4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139330762) has the molecular formula C20H20F3N9O and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139330762
Molecular FormulaC20H20F3N9O
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Name4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C20H20F3N9O/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/h5-6,8-9,11,24H,3-4,7H2,1-2H3,(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1
InChIKeyIXENKZZITPBZKK-ONGXEEELSA-N
XLogP3.34
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139330762) is 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CC[C@H](C)NC5)ncc4C(F)(F)F)[nH]nc3n2)no1.
What is the InChIKey of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IXENKZZITPBZKK-ONGXEEELSA-N. The full InChI is InChI=1S/C20H20F3N9O/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/h5-6,8-9,11,24H,3-4,7H2,1-2H3,(H,25,27,29)(H,28,30,31)/t9-,11-/m0/s1.
What are the key properties of 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 459.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S,6S)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139330762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).