(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C21H26ClFN6O — CID 89086736

About (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 89086736) has the molecular formula C21H26ClFN6O and a molecular weight of 432.93 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 89086736
• Molecular Formula: C21H26ClFN6O
• Molecular Weight: 432.93 g/mol
• Exact Mass: 432.18
• IUPAC Name: (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: NC(=O)[C@H]1[C@@H]2C[C@@H](CNCCc3cccc(N)c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F
• InChI: InChI=1S/C21H26ClFN6O/c22-21-27-10-16(23)20(29-21)28-18-15-8-12(17(18)19(25)30)7-13(15)9-26-5-4-11-2-1-3-14(24)6-11/h1-3,6,10,12-13,15,17-18,26H,4-5,7-9,24H2,(H2,25,30)(H,27,28,29)/t12-,13+,15-,17+,18-/m1/s1
• InChIKey: HGAOYXDDBZGPSM-IPUKNANDSA-N
• XLogP: 2.22
• TPSA: 118.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.93
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 89086736) is (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)[C@H]1[C@@H]2C[C@@H](CNCCc3cccc(N)c3)[C@@H](C2)[C@H]1Nc1nc(Cl)ncc1F.

What is the InChIKey of (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is HGAOYXDDBZGPSM-IPUKNANDSA-N. The full InChI is InChI=1S/C21H26ClFN6O/c22-21-27-10-16(23)20(29-21)28-18-15-8-12(17(18)19(25)30)7-13(15)9-26-5-4-11-2-1-3-14(24)6-11/h1-3,6,10,12-13,15,17-18,26H,4-5,7-9,24H2,(H2,25,30)(H,27,28,29)/t12-,13+,15-,17+,18-/m1/s1.

What are the key properties of (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?

(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 432.93 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 89086736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).