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

C23H25N7O2S — CID 118623176

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1nc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)sc1C
InChIInChI=1S/C23H25N7O2S/c1-13-14(2)33-23(26-13)28-22(31)15-5-7-17(8-6-15)32-18-9-11-25-20-19(18)21(30-29-20)27-16-4-3-10-24-12-16/h5-9,11,16,24H,3-4,10,12H2,1-2H3,(H,26,28,31)(H2,25,27,29,30)/t16-/m1/s1
InChIKeyYHJRYWJHMMPBQE-MRXNPFEDSA-N
MW463.57 g/mol
LogP4.24
Rot. Bonds6

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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623176) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is N-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID118623176
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1nc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)sc1C
InChIInChI=1S/C23H25N7O2S/c1-13-14(2)33-23(26-13)28-22(31)15-5-7-17(8-6-15)32-18-9-11-25-20-19(18)21(30-29-20)27-16-4-3-10-24-12-16/h5-9,11,16,24H,3-4,10,12H2,1-2H3,(H,26,28,31)(H2,25,27,29,30)/t16-/m1/s1
InChIKeyYHJRYWJHMMPBQE-MRXNPFEDSA-N
XLogP4.24
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623176) is N-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is Cc1nc(NC(=O)c2ccc(Oc3ccnc4[nH]nc(N[C@@H]5CCCNC5)c34)cc2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-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 YHJRYWJHMMPBQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-13-14(2)33-23(26-13)28-22(31)15-5-7-17(8-6-15)32-18-9-11-25-20-19(18)21(30-29-20)27-16-4-3-10-24-12-16/h5-9,11,16,24H,3-4,10,12H2,1-2H3,(H,26,28,31)(H2,25,27,29,30)/t16-/m1/s1.
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(4,5-dimethyl-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 463.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-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 118623176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).