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

C21H21F3N8O — CID 139331141

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C21H21F3N8O/c1-10-16(11(2)33-32-10)15-6-5-13-17(30-31-19(13)28-15)18-14(21(22,23)24)9-26-20(29-18)27-12-4-3-7-25-8-12/h5-6,9,12,25H,3-4,7-8H2,1-2H3,(H,26,27,29)(H,28,30,31)/t12-/m0/s1
InChIKeyJXIIQZGWNDASBY-LBPRGKRZSA-N
MW458.45 g/mol
LogP3.87
Rot. Bonds4

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331141) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331141
Molecular FormulaC21H21F3N8O
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C21H21F3N8O/c1-10-16(11(2)33-32-10)15-6-5-13-17(30-31-19(13)28-15)18-14(21(22,23)24)9-26-20(29-18)27-12-4-3-7-25-8-12/h5-6,9,12,25H,3-4,7-8H2,1-2H3,(H,26,27,29)(H,28,30,31)/t12-/m0/s1
InChIKeyJXIIQZGWNDASBY-LBPRGKRZSA-N
XLogP3.87
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331141) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-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-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)[nH]nc2n1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JXIIQZGWNDASBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-10-16(11(2)33-32-10)15-6-5-13-17(30-31-19(13)28-15)18-14(21(22,23)24)9-26-20(29-18)27-12-4-3-7-25-8-12/h5-6,9,12,25H,3-4,7-8H2,1-2H3,(H,26,27,29)(H,28,30,31)/t12-/m0/s1.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 458.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).