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

C22H25F3N8O — CID 142624230

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine
SMILESCC1CCCCN1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C16H12F3N7O.C6H13N/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13;1-6-4-2-3-5-7-6/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);6-7H,2-5H2,1H3
InChIKeyCUWRFBZXFFJNND-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.44
Rot. Bonds2

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

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine (PubChem CID 142624230) has the molecular formula C22H25F3N8O and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine
PubChem CID142624230
Molecular FormulaC22H25F3N8O
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine
SMILESCC1CCCCN1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1
InChIInChI=1S/C16H12F3N7O.C6H13N/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13;1-6-4-2-3-5-7-6/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);6-7H,2-5H2,1H3
InChIKeyCUWRFBZXFFJNND-UHFFFAOYSA-N
XLogP4.44
TPSA131.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine (CID 142624230) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine is CC1CCCCN1.Cc1noc(C)c1-c1ccc2c(-c3nc(N)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]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine?
The InChIKey is CUWRFBZXFFJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N7O.C6H13N/c1-6-11(7(2)27-26-6)10-4-3-8-12(24-25-14(8)22-10)13-9(16(17,18)19)5-21-15(20)23-13;1-6-4-2-3-5-7-6/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);6-7H,2-5H2,1H3.
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine has a molecular weight of 474.49 g/mol, XLogP of 4.44, 2 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]-5-(trifluoromethyl)pyrimidin-2-amine;2-methylpiperidine is sourced from PubChem (CID 142624230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).