oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate

C19H26N6O3 — CID 70343504

IUPACoxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CCCO1)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C19H26N6O3/c1-2-25-19-14(11-23-25)16(24-12-5-8-26-9-6-12)13(10-22-19)17(20)28-18(21)15-4-3-7-27-15/h10-12,15,20-21H,2-9H2,1H3,(H,22,24)/b20-17-,21-18+
InChIKeyRAIYFEQGNCANSM-WPDZNWIASA-N
MW386.46 g/mol
LogP2.54
Rot. Bonds5

About oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate

oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate (PubChem CID 70343504) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate.

Molecular Properties

Compound Nameoxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
PubChem CID70343504
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nameoxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C1CCCO1)c1cnc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C19H26N6O3/c1-2-25-19-14(11-23-25)16(24-12-5-8-26-9-6-12)13(10-22-19)17(20)28-18(21)15-4-3-7-27-15/h10-12,15,20-21H,2-9H2,1H3,(H,22,24)/b20-17-,21-18+
InChIKeyRAIYFEQGNCANSM-WPDZNWIASA-N
XLogP2.54
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate
CID 70343675
1-ethyl-5-methanimidoyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 163547550
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
1-[1-ethyl-4-(oxan-3-ylamino)pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629470
5-(chloromethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 67031384
methyl 2-[4-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]piperidin-1-yl]acetate
CID 91166970
4-[[5-(1-ethoxyethenyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexan-1-ol
CID 70311320
4-(cyclobutylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbaldehyde
CID 123229552
N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69008255
N-[2-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carbonyl]hydrazinyl]-2-oxoethyl]-N-methylacetamide
CID 67528738
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
1-ethyl-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007438

Frequently Asked Questions

What is the IUPAC name of oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The IUPAC name of oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate (CID 70343504) is oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate.
What is the SMILES notation for oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The canonical SMILES for oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate is [H]/N=C(\O/C(=N/[H])C1CCCO1)c1cnc2c(cnn2CC)c1NC1CCOCC1.
What is the InChIKey of oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
The InChIKey is RAIYFEQGNCANSM-WPDZNWIASA-N. The full InChI is InChI=1S/C19H26N6O3/c1-2-25-19-14(11-23-25)16(24-12-5-8-26-9-6-12)13(10-22-19)17(20)28-18(21)15-4-3-7-27-15/h10-12,15,20-21H,2-9H2,1H3,(H,22,24)/b20-17-,21-18+.
What are the key properties of oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate?
oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate has a molecular weight of 386.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-2-carboximidoyl 1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboximidate is sourced from PubChem (CID 70343504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).