N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

C21H32N6O2 — CID 70237982

IUPACN-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)NCCNC(C)=O)cnc21
InChIInChI=1S/C21H32N6O2/c1-4-27-20-17(13-25-27)19(26-14(2)16-8-6-5-7-9-16)18(12-24-20)21(29)23-11-10-22-15(3)28/h12-14,16H,4-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,26)
InChIKeySPMQPNMLIOOBGR-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.70
Rot. Bonds8

About N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide

N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70237982) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID70237982
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)NCCNC(C)=O)cnc21
InChIInChI=1S/C21H32N6O2/c1-4-27-20-17(13-25-27)19(26-14(2)16-8-6-5-7-9-16)18(12-24-20)21(29)23-11-10-22-15(3)28/h12-14,16H,4-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,26)
InChIKeySPMQPNMLIOOBGR-UHFFFAOYSA-N
XLogP2.70
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 70237982) is N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)NCCNC(C)=O)cnc21.
What is the InChIKey of N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is SPMQPNMLIOOBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-4-27-20-17(13-25-27)19(26-14(2)16-8-6-5-7-9-16)18(12-24-20)21(29)23-11-10-22-15(3)28/h12-14,16H,4-11H2,1-3H3,(H,22,28)(H,23,29)(H,24,26).
What are the key properties of N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70237982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).