4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C33H36N8O3S — CID 118623152

IUPAC4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1
InChIInChI=1S/C33H36N8O3S/c1-40-17-14-26-28(20-40)45-33(37-26)38-32(42)22-7-11-25(12-8-22)44-27-13-16-35-31-29(27)30(36-23-4-3-15-34-18-23)39-41(31)19-21-5-9-24(43-2)10-6-21/h5-13,16,23,34H,3-4,14-15,17-20H2,1-2H3,(H,36,39)(H,37,38,42)/t23-/m1/s1
InChIKeyYOOJIJQOOGPGBE-HSZRJFAPSA-N
MW624.77 g/mol
LogP5.14
Rot. Bonds9

About 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 118623152) has the molecular formula C33H36N8O3S and a molecular weight of 624.77 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID118623152
Molecular FormulaC33H36N8O3S
Molecular Weight624.77 g/mol
Exact Mass624.26
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1
InChIInChI=1S/C33H36N8O3S/c1-40-17-14-26-28(20-40)45-33(37-26)38-32(42)22-7-11-25(12-8-22)44-27-13-16-35-31-29(27)30(36-23-4-3-15-34-18-23)39-41(31)19-21-5-9-24(43-2)10-6-21/h5-13,16,23,34H,3-4,14-15,17-20H2,1-2H3,(H,36,39)(H,37,38,42)/t23-/m1/s1
InChIKeyYOOJIJQOOGPGBE-HSZRJFAPSA-N
XLogP5.14
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 118623152) is 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is COc1ccc(Cn2nc(N[C@@H]3CCCNC3)c3c(Oc4ccc(C(=O)Nc5nc6c(s5)CN(C)CC6)cc4)ccnc32)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is YOOJIJQOOGPGBE-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H36N8O3S/c1-40-17-14-26-28(20-40)45-33(37-26)38-32(42)22-7-11-25(12-8-22)44-27-13-16-35-31-29(27)30(36-23-4-3-15-34-18-23)39-41(31)19-21-5-9-24(43-2)10-6-21/h5-13,16,23,34H,3-4,14-15,17-20H2,1-2H3,(H,36,39)(H,37,38,42)/t23-/m1/s1.
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 624.77 g/mol, XLogP of 5.14, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 118623152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).