trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

C18H22N6O2 — CID 90389552

About trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol

trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 90389552) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• PubChem CID: 90389552
• Molecular Formula: C18H22N6O2
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.18
• IUPAC Name: trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
• SMILES: CC(C)(O)c1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)cc1
• InChI: InChI=1S/C18H22N6O2/c1-18(2,26)11-3-6-13(7-4-11)24-16-15(22-23-24)10-19-17(21-16)20-12-5-8-14(25)9-12/h3-4,6-7,10,12,14,25-26H,5,8-9H2,1-2H3,(H,19,20,21)/t12-,14-/m1/s1
• InChIKey: GGPWMHCVDCYCCF-TZMCWYRMSA-N
• XLogP: 1.76
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The IUPAC name of trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 90389552) is trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The canonical SMILES for trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is CC(C)(O)c1ccc(-n2nnc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)cc1.

What is the InChIKey of trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The InChIKey is GGPWMHCVDCYCCF-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-18(2,26)11-3-6-13(7-4-11)24-16-15(22-23-24)10-19-17(21-16)20-12-5-8-14(25)9-12/h3-4,6-7,10,12,14,25-26H,5,8-9H2,1-2H3,(H,19,20,21)/t12-,14-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol?

trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 354.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 90389552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).