N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C42H43Cl2N9O6 — CID 157434336

About N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 157434336) has the molecular formula C42H43Cl2N9O6 and a molecular weight of 840.77 g/mol. Its IUPAC name is N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 157434336
• Molecular Formula: C42H43Cl2N9O6
• Molecular Weight: 840.77 g/mol
• Exact Mass: 839.27
• IUPAC Name: N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2cc(OC3C4CCCC3COC4)ncn2)c(Cl)c1.[C-]#[N+]c1ccc(Nc2cc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)ncn2)c(Cl)c1
• InChI: InChI=1S/C23H24ClN5O4.C19H19ClN4O2/c1-23(5-6-23)33-22(30)29-9-14-11-31-12-15(10-29)21(14)32-20-8-19(26-13-27-20)28-18-4-3-16(25-2)7-17(18)24;1-21-14-5-6-16(15(20)7-14)24-17-8-18(23-11-22-17)26-19-12-3-2-4-13(19)10-25-9-12/h3-4,7-8,13-15,21H,5-6,9-12H2,1H3,(H,26,27,28);5-8,11-13,19H,2-4,9-10H2,(H,22,23,24)
• InChIKey: BQXLAEOZGCCCPX-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 150.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.77
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 157434336) is N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Nc2cc(OC3C4CCCC3COC4)ncn2)c(Cl)c1.[C-]#[N+]c1ccc(Nc2cc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)ncn2)c(Cl)c1.

What is the InChIKey of N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is BQXLAEOZGCCCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4.C19H19ClN4O2/c1-23(5-6-23)33-22(30)29-9-14-11-31-12-15(10-29)21(14)32-20-8-19(26-13-27-20)28-18-4-3-16(25-2)7-17(18)24;1-21-14-5-6-16(15(20)7-14)24-17-8-18(23-11-22-17)26-19-12-3-2-4-13(19)10-25-9-12/h3-4,7-8,13-15,21H,5-6,9-12H2,1H3,(H,26,27,28);5-8,11-13,19H,2-4,9-10H2,(H,22,23,24).

What are the key properties of N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 840.77 g/mol, XLogP of 9.06, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-isocyanophenyl)-6-(3-oxabicyclo[3.3.1]nonan-9-yloxy)pyrimidin-4-amine;(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 157434336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).