1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C25H38N6O3 — CID 69007438

IUPAC1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)CC1
InChIInChI=1S/C25H38N6O3/c1-4-17(5-2)25(33)30-11-7-18(8-12-30)29-24(32)21-15-26-23-20(16-27-31(23)6-3)22(21)28-19-9-13-34-14-10-19/h15-19H,4-14H2,1-3H3,(H,26,28)(H,29,32)
InChIKeyDFBTYQWRPIXHCH-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.20
Rot. Bonds8

About 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69007438) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69007438
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)CC1
InChIInChI=1S/C25H38N6O3/c1-4-17(5-2)25(33)30-11-7-18(8-12-30)29-24(32)21-15-26-23-20(16-27-31(23)6-3)22(21)28-19-9-13-34-14-10-19/h15-19H,4-14H2,1-3H3,(H,26,28)(H,29,32)
InChIKeyDFBTYQWRPIXHCH-UHFFFAOYSA-N
XLogP3.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69007438) is 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCC(CC)C(=O)N1CCC(NC(=O)c2cnc3c(cnn3CC)c2NC2CCOCC2)CC1.
What is the InChIKey of 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is DFBTYQWRPIXHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-4-17(5-2)25(33)30-11-7-18(8-12-30)29-24(32)21-15-26-23-20(16-27-31(23)6-3)22(21)28-19-9-13-34-14-10-19/h15-19H,4-14H2,1-3H3,(H,26,28)(H,29,32).
What are the key properties of 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69007438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).