N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C21H30N6O3 — CID 44561090

IUPACN-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(C(C)=O)CC3)cnc21
InChIInChI=1S/C21H30N6O3/c1-3-27-20-17(13-23-27)19(24-16-6-10-30-11-7-16)18(12-22-20)21(29)25-15-4-8-26(9-5-15)14(2)28/h12-13,15-16H,3-11H2,1-2H3,(H,22,24)(H,25,29)
InChIKeyPESOMZWNWQBAOB-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.78
Rot. Bonds5

About N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 44561090) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID44561090
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC NameN-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(C(C)=O)CC3)cnc21
InChIInChI=1S/C21H30N6O3/c1-3-27-20-17(13-23-27)19(24-16-6-10-30-11-7-16)18(12-22-20)21(29)25-15-4-8-26(9-5-15)14(2)28/h12-13,15-16H,3-11H2,1-2H3,(H,22,24)(H,25,29)
InChIKeyPESOMZWNWQBAOB-UHFFFAOYSA-N
XLogP1.78
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 44561090) is N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(C(C)=O)CC3)cnc21.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is PESOMZWNWQBAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-3-27-20-17(13-23-27)19(24-16-6-10-30-11-7-16)18(12-22-20)21(29)25-15-4-8-26(9-5-15)14(2)28/h12-13,15-16H,3-11H2,1-2H3,(H,22,24)(H,25,29).
What are the key properties of N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 44561090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).