1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid

C19H27ClN5O4P — CID 153359114

About 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid

1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid (PubChem CID 153359114) has the molecular formula C19H27ClN5O4P and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid.

Molecular Properties

• Compound Name: 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid
• PubChem CID: 153359114
• Molecular Formula: C19H27ClN5O4P
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid
• SMILES: CC(OCC1CCC(n2ncc3c(NC4CC5(CCC5)C4)nc(Cl)nc32)O1)P(O)O
• InChI: InChI=1S/C19H27ClN5O4P/c1-11(30(26)27)28-10-13-3-4-15(29-13)25-17-14(9-21-25)16(23-18(20)24-17)22-12-7-19(8-12)5-2-6-19/h9,11-13,15,26-27H,2-8,10H2,1H3,(H,22,23,24)
• InChIKey: NDWWUKMMTHSQKB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid?

The IUPAC name of 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid (CID 153359114) is 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid.

What is the SMILES notation for 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid?

The canonical SMILES for 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid is CC(OCC1CCC(n2ncc3c(NC4CC5(CCC5)C4)nc(Cl)nc32)O1)P(O)O.

What is the InChIKey of 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid?

The InChIKey is NDWWUKMMTHSQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN5O4P/c1-11(30(26)27)28-10-13-3-4-15(29-13)25-17-14(9-21-25)16(23-18(20)24-17)22-12-7-19(8-12)5-2-6-19/h9,11-13,15,26-27H,2-8,10H2,1H3,(H,22,23,24).

What are the key properties of 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid?

1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid has a molecular weight of 455.88 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[6-chloro-4-(spiro[3.3]heptan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methoxy]ethylphosphonous acid is sourced from PubChem (CID 153359114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).