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

C19H18F3N9O — CID 139331052

IUPAC4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C19H18F3N9O/c1-9-25-17(31-32-9)13-5-4-11-14(29-30-16(11)27-13)15-12(19(20,21)22)8-24-18(28-15)26-10-3-2-6-23-7-10/h4-5,8,10,23H,2-3,6-7H2,1H3,(H,24,26,28)(H,27,29,30)/t10-/m0/s1
InChIKeyVCZSUGDETVXTGM-JTQLQIEISA-N
MW445.41 g/mol
LogP2.96
Rot. Bonds4

About 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331052) has the molecular formula C19H18F3N9O and a molecular weight of 445.41 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)-piperidin-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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331052
Molecular FormulaC19H18F3N9O
Molecular Weight445.41 g/mol
Exact Mass445.16
IUPAC Name4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)[nH]nc3n2)no1
InChIInChI=1S/C19H18F3N9O/c1-9-25-17(31-32-9)13-5-4-11-14(29-30-16(11)27-13)15-12(19(20,21)22)8-24-18(28-15)26-10-3-2-6-23-7-10/h4-5,8,10,23H,2-3,6-7H2,1H3,(H,24,26,28)(H,27,29,30)/t10-/m0/s1
InChIKeyVCZSUGDETVXTGM-JTQLQIEISA-N
XLogP2.96
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.96
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)-piperidin-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)-piperidin-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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331052) is 4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-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)-piperidin-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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VCZSUGDETVXTGM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F3N9O/c1-9-25-17(31-32-9)13-5-4-11-14(29-30-16(11)27-13)15-12(19(20,21)22)8-24-18(28-15)26-10-3-2-6-23-7-10/h4-5,8,10,23H,2-3,6-7H2,1H3,(H,24,26,28)(H,27,29,30)/t10-/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)-piperidin-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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 445.41 g/mol, XLogP of 2.96, 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)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).