N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide

C24H32N6O4S — CID 67031291

IUPACN-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H32N6O4S/c1-4-22-20(15-26-35(32,33)19-8-6-17(7-9-19)27-16(3)31)23(28-18-10-12-34-13-11-18)21-14-25-30(5-2)24(21)29-22/h6-9,14,18,26H,4-5,10-13,15H2,1-3H3,(H,27,31)(H,28,29)
InChIKeySILOMELKUDKFDZ-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.04
Rot. Bonds9

About N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 67031291) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID67031291
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC NameN-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H32N6O4S/c1-4-22-20(15-26-35(32,33)19-8-6-17(7-9-19)27-16(3)31)23(28-18-10-12-34-13-11-18)21-14-25-30(5-2)24(21)29-22/h6-9,14,18,26H,4-5,10-13,15H2,1-3H3,(H,27,31)(H,28,29)
InChIKeySILOMELKUDKFDZ-UHFFFAOYSA-N
XLogP3.04
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide (CID 67031291) is N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is SILOMELKUDKFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-4-22-20(15-26-35(32,33)19-8-6-17(7-9-19)27-16(3)31)23(28-18-10-12-34-13-11-18)21-14-25-30(5-2)24(21)29-22/h6-9,14,18,26H,4-5,10-13,15H2,1-3H3,(H,27,31)(H,28,29).
What are the key properties of N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 500.63 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 67031291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).