amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol

C22H26FN9O2 — CID 129109020

About amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol

amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol (PubChem CID 129109020) has the molecular formula C22H26FN9O2 and a molecular weight of 467.51 g/mol. Its IUPAC name is amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol
• PubChem CID: 129109020
• Molecular Formula: C22H26FN9O2
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.22
• IUPAC Name: amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol
• SMILES: COCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)O)C5)nc43)cc2F)cn1
• InChI: InChI=1S/C22H26FN9O2/c1-34-7-6-31-12-14(10-26-31)17-5-4-16(9-18(17)23)32-21-19(29-30-32)11-25-22(28-21)27-15-3-2-13(8-15)20(24)33/h4-5,9-13,15,20,33H,2-3,6-8,24H2,1H3,(H,25,27,28)/t13-,15-,20?/m1/s1
• InChIKey: CXLVTVYNKPFBGC-PJVSSZTGSA-N
• XLogP: 1.72
• TPSA: 141.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol?

The IUPAC name of amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol (CID 129109020) is amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol?

The canonical SMILES for amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol is COCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)O)C5)nc43)cc2F)cn1.

What is the InChIKey of amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol?

The InChIKey is CXLVTVYNKPFBGC-PJVSSZTGSA-N. The full InChI is InChI=1S/C22H26FN9O2/c1-34-7-6-31-12-14(10-26-31)17-5-4-16(9-18(17)23)32-21-19(29-30-32)11-25-22(28-21)27-15-3-2-13(8-15)20(24)33/h4-5,9-13,15,20,33H,2-3,6-8,24H2,1H3,(H,25,27,28)/t13-,15-,20?/m1/s1.

What are the key properties of amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol?

amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol has a molecular weight of 467.51 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[(1R,3R)-3-[[3-[3-fluoro-4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 129109020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).