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

C22H34N6O4S — CID 69005333

IUPAC1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(S(=O)(=O)C(C)C)CC3)cnc21
InChIInChI=1S/C22H34N6O4S/c1-4-28-21-18(14-24-28)20(25-17-7-11-32-12-8-17)19(13-23-21)22(29)26-16-5-9-27(10-6-16)33(30,31)15(2)3/h13-17H,4-12H2,1-3H3,(H,23,25)(H,26,29)
InChIKeyPZWRLKMMPOECOS-UHFFFAOYSA-N
MW478.62 g/mol
LogP1.97
Rot. Bonds7

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

1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69005333) has the molecular formula C22H34N6O4S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID69005333
Molecular FormulaC22H34N6O4S
Molecular Weight478.62 g/mol
Exact Mass478.24
IUPAC Name1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(S(=O)(=O)C(C)C)CC3)cnc21
InChIInChI=1S/C22H34N6O4S/c1-4-28-21-18(14-24-28)20(25-17-7-11-32-12-8-17)19(13-23-21)22(29)26-16-5-9-27(10-6-16)33(30,31)15(2)3/h13-17H,4-12H2,1-3H3,(H,23,25)(H,26,29)
InChIKeyPZWRLKMMPOECOS-UHFFFAOYSA-N
XLogP1.97
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69005333) is 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC3CCN(S(=O)(=O)C(C)C)CC3)cnc21.
What is the InChIKey of 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is PZWRLKMMPOECOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O4S/c1-4-28-21-18(14-24-28)20(25-17-7-11-32-12-8-17)19(13-23-21)22(29)26-16-5-9-27(10-6-16)33(30,31)15(2)3/h13-17H,4-12H2,1-3H3,(H,23,25)(H,26,29).
What are the key properties of 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(oxan-4-ylamino)-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69005333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).