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

C21H23F3N8O — CID 142624326

IUPACcyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1.NC1CCCC1
InChIInChI=1S/C16H12F3N7O.C5H11N/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;6-5-3-1-2-4-5/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);5H,1-4,6H2
InChIKeyBHHIPWQTAPBABF-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.18
Rot. Bonds2

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

cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142624326) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Namecyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142624326
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Namecyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1.NC1CCCC1
InChIInChI=1S/C16H12F3N7O.C5H11N/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;6-5-3-1-2-4-5/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);5H,1-4,6H2
InChIKeyBHHIPWQTAPBABF-UHFFFAOYSA-N
XLogP4.18
TPSA145.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 142624326) is cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1noc(C)c1-c1ccc2c(-c3nc(N)ncc3C(F)(F)F)[nH]nc2n1.NC1CCCC1.
What is the InChIKey of cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BHHIPWQTAPBABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N7O.C5H11N/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;6-5-3-1-2-4-5/h3-5H,1-2H3,(H2,20,21,23)(H,22,24,25);5H,1-4,6H2.
What are the key properties of cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 460.46 g/mol, XLogP of 4.18, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanamine;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142624326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).