N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C22H23N7O2S — CID 118623161

IUPACN-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)s1
InChIInChI=1S/C22H23N7O2S/c1-13-11-25-22(32-13)27-21(30)14-4-6-16(7-5-14)31-17-8-10-24-19-18(17)20(29-28-19)26-15-3-2-9-23-12-15/h4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,25,27,30)(H2,24,26,28,29)/t15-/m1/s1
InChIKeyJEYGVDWKDZHVTP-OAHLLOKOSA-N
MW449.54 g/mol
LogP3.93
Rot. Bonds6

About N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623161) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

Compound NameN-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID118623161
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC NameN-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)s1
InChIInChI=1S/C22H23N7O2S/c1-13-11-25-22(32-13)27-21(30)14-4-6-16(7-5-14)31-17-8-10-24-19-18(17)20(29-28-19)26-15-3-2-9-23-12-15/h4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,25,27,30)(H2,24,26,28,29)/t15-/m1/s1
InChIKeyJEYGVDWKDZHVTP-OAHLLOKOSA-N
XLogP3.93
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The IUPAC name of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623161) is N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.
What is the SMILES notation for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The canonical SMILES for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is Cc1cnc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)s1.
What is the InChIKey of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The InChIKey is JEYGVDWKDZHVTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-13-11-25-22(32-13)27-21(30)14-4-6-16(7-5-14)31-17-8-10-24-19-18(17)20(29-28-19)26-15-3-2-9-23-12-15/h4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,25,27,30)(H2,24,26,28,29)/t15-/m1/s1.
What are the key properties of N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 449.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).