trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C22H26N10O2 — CID 90389955

About trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 90389955) has the molecular formula C22H26N10O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 90389955
• Molecular Formula: C22H26N10O2
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.22
• IUPAC Name: trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
• SMILES: CCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cn2)cn1
• InChI: InChI=1S/C22H26N10O2/c1-2-34-8-7-31-13-15(10-26-31)18-6-5-17(11-24-18)32-21-19(29-30-32)12-25-22(28-21)27-16-4-3-14(9-16)20(23)33/h5-6,10-14,16H,2-4,7-9H2,1H3,(H2,23,33)(H,25,27,28)/t14-,16-/m1/s1
• InChIKey: RSQNEGMNSMOGTN-GDBMZVCRSA-N
• XLogP: 1.57
• TPSA: 151.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 90389955) is trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is CCOCCn1cc(-c2ccc(-n3nnc4cnc(N[C@@H]5CC[C@@H](C(N)=O)C5)nc43)cn2)cn1.

What is the InChIKey of trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is RSQNEGMNSMOGTN-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H26N10O2/c1-2-34-8-7-31-13-15(10-26-31)18-6-5-17(11-24-18)32-21-19(29-30-32)12-25-22(28-21)27-16-4-3-14(9-16)20(23)33/h5-6,10-14,16H,2-4,7-9H2,1H3,(H2,23,33)(H,25,27,28)/t14-,16-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?

trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[[3-[6-[1-(2-ethoxyethyl)pyrazol-4-yl]-3-pyridinyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 90389955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).