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

C28H39ClN8O3 — CID 67031384

About 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

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 (PubChem CID 67031384) has the molecular formula C28H39ClN8O3 and a molecular weight of 571.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67031384
• Molecular Formula: C28H39ClN8O3
• Molecular Weight: 571.13 g/mol
• Exact Mass: 570.28
• IUPAC Name: 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
• SMILES: CCn1ncc2c(NC3CCOCC3)c(CCl)cnc21.CCn1ncc2c(NC3CCOCC3)c(CO)cnc21
• InChI: InChI=1S/C14H19ClN4O.C14H20N4O2/c1-2-19-14-12(9-17-19)13(10(7-15)8-16-14)18-11-3-5-20-6-4-11;1-2-18-14-12(8-16-18)13(10(9-19)7-15-14)17-11-3-5-20-6-4-11/h8-9,11H,2-7H2,1H3,(H,16,18);7-8,11,19H,2-6,9H2,1H3,(H,15,17)
• InChIKey: IBHGEVWEJKRJJS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 124.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.13
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1ncc2c(NC3CCOCC3)c(CCl)cnc21.CCn1ncc2c(NC3CCOCC3)c(CO)cnc21.

What is the InChIKey of 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?

The InChIKey is IBHGEVWEJKRJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O.C14H20N4O2/c1-2-19-14-12(9-17-19)13(10(7-15)8-16-14)18-11-3-5-20-6-4-11;1-2-18-14-12(8-16-18)13(10(9-19)7-15-14)17-11-3-5-20-6-4-11/h8-9,11H,2-7H2,1H3,(H,16,18);7-8,11,19H,2-6,9H2,1H3,(H,15,17).

What are the key properties of 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?

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 has a molecular weight of 571.13 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67031384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).