6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C22H27FN8O2 — CID 118206437

IUPAC6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H27FN8O2/c1-21(2,3)30-15-7-17(26-10-14(15)20(32)27-11-16(23)22(4,5)33)31-19-13(9-28-31)6-12(8-24)18(25)29-19/h6-7,9-10,16,33H,11H2,1-5H3,(H2,25,29)(H,26,30)(H,27,32)/t16-/m1/s1
InChIKeyJTJUFHCMYXZNLL-MRXNPFEDSA-N
MW454.51 g/mol
LogP2.32
Rot. Bonds6

About 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 118206437) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID118206437
Molecular FormulaC22H27FN8O2
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(C)(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O
InChIInChI=1S/C22H27FN8O2/c1-21(2,3)30-15-7-17(26-10-14(15)20(32)27-11-16(23)22(4,5)33)31-19-13(9-28-31)6-12(8-24)18(25)29-19/h6-7,9-10,16,33H,11H2,1-5H3,(H2,25,29)(H,26,30)(H,27,32)/t16-/m1/s1
InChIKeyJTJUFHCMYXZNLL-MRXNPFEDSA-N
XLogP2.32
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 118206437) is 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(C)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O.
What is the InChIKey of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is JTJUFHCMYXZNLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-21(2,3)30-15-7-17(26-10-14(15)20(32)27-11-16(23)22(4,5)33)31-19-13(9-28-31)6-12(8-24)18(25)29-19/h6-7,9-10,16,33H,11H2,1-5H3,(H2,25,29)(H,26,30)(H,27,32)/t16-/m1/s1.
What are the key properties of 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-cyanopyrazolo[3,4-b]pyridin-1-yl)-4-(tert-butylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 118206437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).