5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H20F2N8OS — CID 90279405

IUPAC5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2[nH]ncc2c1N1CCC[C@H](N)C1
InChIInChI=1S/C21H20F2N8OS/c22-12-4-1-5-13(23)15(12)21-29-16(18(25)33-21)20(32)28-14-8-26-19-11(7-27-30-19)17(14)31-6-2-3-10(24)9-31/h1,4-5,7-8,10H,2-3,6,9,24-25H2,(H,28,32)(H,26,27,30)/t10-/m0/s1
InChIKeyUALNXUQNOUVKIK-JTQLQIEISA-N
MW470.51 g/mol
LogP3.12
Rot. Bonds4

About 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90279405) has the molecular formula C21H20F2N8OS and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID90279405
Molecular FormulaC21H20F2N8OS
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2[nH]ncc2c1N1CCC[C@H](N)C1
InChIInChI=1S/C21H20F2N8OS/c22-12-4-1-5-13(23)15(12)21-29-16(18(25)33-21)20(32)28-14-8-26-19-11(7-27-30-19)17(14)31-6-2-3-10(24)9-31/h1,4-5,7-8,10H,2-3,6,9,24-25H2,(H,28,32)(H,26,27,30)/t10-/m0/s1
InChIKeyUALNXUQNOUVKIK-JTQLQIEISA-N
XLogP3.12
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 90279405) is 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnc2[nH]ncc2c1N1CCC[C@H](N)C1.
What is the InChIKey of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UALNXUQNOUVKIK-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20F2N8OS/c22-12-4-1-5-13(23)15(12)21-29-16(18(25)33-21)20(32)28-14-8-26-19-11(7-27-30-19)17(14)31-6-2-3-10(24)9-31/h1,4-5,7-8,10H,2-3,6,9,24-25H2,(H,28,32)(H,26,27,30)/t10-/m0/s1.
What are the key properties of 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-5-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90279405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).