3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C30H40ClN6O3P — CID 44516027

About 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 44516027) has the molecular formula C30H40ClN6O3P and a molecular weight of 599.12 g/mol. Its IUPAC name is 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 44516027
• Molecular Formula: C30H40ClN6O3P
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.26
• IUPAC Name: 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(P2(=O)CCC(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1
• InChI: InChI=1S/C30H40ClN6O3P/c1-37-11-7-18(8-12-37)19-9-13-41(39,14-10-19)22-5-6-24(25(16-22)40-2)34-30-33-17-23(31)29(36-30)35-27-21-4-3-20(15-21)26(27)28(32)38/h3-6,16-21,26-27H,7-15H2,1-2H3,(H2,32,38)(H2,33,34,35,36)
• InChIKey: BRIXOKWGJPAHBD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 44516027) is 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(P2(=O)CCC(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1.

What is the InChIKey of 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is BRIXOKWGJPAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN6O3P/c1-37-11-7-18(8-12-37)19-9-13-41(39,14-10-19)22-5-6-24(25(16-22)40-2)34-30-33-17-23(31)29(36-30)35-27-21-4-3-20(15-21)26(27)28(32)38/h3-6,16-21,26-27H,7-15H2,1-2H3,(H2,32,38)(H2,33,34,35,36).

What are the key properties of 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 599.12 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)-1-oxo-1λ5-phosphinan-1-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 44516027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).