[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid

C24H30N6O4 — CID 69072168

IUPAC[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1NC(=O)O
InChIInChI=1S/C24H30N6O4/c1-3-19-17(13-25-23(31)16-7-5-6-8-20(16)29-24(32)33)21(27-15-9-11-34-12-10-15)18-14-26-30(4-2)22(18)28-19/h5-8,14-15,29H,3-4,9-13H2,1-2H3,(H,25,31)(H,27,28)(H,32,33)
InChIKeyZRJWQWIKFNUPLC-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.62
Rot. Bonds8

About [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid

[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid (PubChem CID 69072168) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
PubChem CID69072168
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1NC(=O)O
InChIInChI=1S/C24H30N6O4/c1-3-19-17(13-25-23(31)16-7-5-6-8-20(16)29-24(32)33)21(27-15-9-11-34-12-10-15)18-14-26-30(4-2)22(18)28-19/h5-8,14-15,29H,3-4,9-13H2,1-2H3,(H,25,31)(H,27,28)(H,32,33)
InChIKeyZRJWQWIKFNUPLC-UHFFFAOYSA-N
XLogP3.62
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid?
The IUPAC name of [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid (CID 69072168) is [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid?
The canonical SMILES for [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccccc1NC(=O)O.
What is the InChIKey of [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid?
The InChIKey is ZRJWQWIKFNUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-3-19-17(13-25-23(31)16-7-5-6-8-20(16)29-24(32)33)21(27-15-9-11-34-12-10-15)18-14-26-30(4-2)22(18)28-19/h5-8,14-15,29H,3-4,9-13H2,1-2H3,(H,25,31)(H,27,28)(H,32,33).
What are the key properties of [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid?
[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid has a molecular weight of 466.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 69072168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).