3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C22H30ClFN6O — CID 91548168

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 91548168) has the molecular formula C22H30ClFN6O and a molecular weight of 448.97 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 91548168
• Molecular Formula: C22H30ClFN6O
• Molecular Weight: 448.97 g/mol
• Exact Mass: 448.22
• IUPAC Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: [H]/N=C(\C=C/C)C/C(C)=C/CNCC1CC2CC1C(Nc1nc(Cl)ncc1F)C2C(N)=O
• InChI: InChI=1S/C22H30ClFN6O/c1-3-4-15(25)7-12(2)5-6-27-10-14-8-13-9-16(14)19(18(13)20(26)31)29-21-17(24)11-28-22(23)30-21/h3-5,11,13-14,16,18-19,25,27H,6-10H2,1-2H3,(H2,26,31)(H,28,29,30)/b4-3-,12-5+,25-15+
• InChIKey: WHYKGGDSHCYXIQ-WUJUZMCSSA-N
• XLogP: 3.33
• TPSA: 116.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.97
LogP ≤ 5	3.33
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 91548168) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is [H]/N=C(\C=C/C)C/C(C)=C/CNCC1CC2CC1C(Nc1nc(Cl)ncc1F)C2C(N)=O.

What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is WHYKGGDSHCYXIQ-WUJUZMCSSA-N. The full InChI is InChI=1S/C22H30ClFN6O/c1-3-4-15(25)7-12(2)5-6-27-10-14-8-13-9-16(14)19(18(13)20(26)31)29-21-17(24)11-28-22(23)30-21/h3-5,11,13-14,16,18-19,25,27H,6-10H2,1-2H3,(H2,26,31)(H,28,29,30)/b4-3-,12-5+,25-15+.

What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide?

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 3.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[(2E,6Z)-5-imino-3-methylocta-2,6-dienyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 91548168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).