6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate

C47H58N12O8 — CID 159358391

IUPAC6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1
InChIInChI=1S/C24H30N6O4.C23H28N6O4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32)
InChIKeyLIFHJGSNLBLMHL-UHFFFAOYSA-N
MW919.06 g/mol
LogP5.34
Rot. Bonds16

About 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate

6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 159358391) has the molecular formula C47H58N12O8 and a molecular weight of 919.06 g/mol. Its IUPAC name is 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
PubChem CID159358391
Molecular FormulaC47H58N12O8
Molecular Weight919.06 g/mol
Exact Mass918.45
IUPAC Name6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1
InChIInChI=1S/C24H30N6O4.C23H28N6O4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32)
InChIKeyLIFHJGSNLBLMHL-UHFFFAOYSA-N
XLogP5.34
TPSA251.52 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.06
LogP ≤ 55.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate (CID 159358391) is 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)OC)n1.
What is the InChIKey of 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is LIFHJGSNLBLMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4.C23H28N6O4/c1-4-18-16(13-25-23(31)19-7-6-8-20(28-19)24(32)33-3)21(27-15-9-11-34-12-10-15)17-14-26-30(5-2)22(17)29-18;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17/h6-8,14-15H,4-5,9-13H2,1-3H3,(H,25,31)(H,27,29);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32).
What are the key properties of 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate?
6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 919.06 g/mol, XLogP of 5.34, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methyl 6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 159358391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).