7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one

C33H42ClN7O4 — CID 67037767

About 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one

7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one (PubChem CID 67037767) has the molecular formula C33H42ClN7O4 and a molecular weight of 636.20 g/mol. Its IUPAC name is 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
• PubChem CID: 67037767
• Molecular Formula: C33H42ClN7O4
• Molecular Weight: 636.20 g/mol
• Exact Mass: 635.30
• IUPAC Name: 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one
• SMILES: COCCOc1ccc(Nc2ncc(Cl)c(Nc3ccc(N4CCC(N5CCCCC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1
• InChI: InChI=1S/C33H42ClN7O4/c1-39-21-24-28(41-15-11-22(12-16-41)40-13-5-4-6-14-40)10-9-27(30(24)32(39)42)36-31-25(34)20-35-33(38-31)37-26-8-7-23(19-29(26)44-3)45-18-17-43-2/h7-10,19-20,22H,4-6,11-18,21H2,1-3H3,(H2,35,36,37,38)
• InChIKey: RADKQZJAZLRSKV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.20
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one (CID 67037767) is 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one is COCCOc1ccc(Nc2ncc(Cl)c(Nc3ccc(N4CCC(N5CCCCC5)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1.

What is the InChIKey of 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one?

The InChIKey is RADKQZJAZLRSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O4/c1-39-21-24-28(41-15-11-22(12-16-41)40-13-5-4-6-14-40)10-9-27(30(24)32(39)42)36-31-25(34)20-35-33(38-31)37-26-8-7-23(19-29(26)44-3)45-18-17-43-2/h7-10,19-20,22H,4-6,11-18,21H2,1-3H3,(H2,35,36,37,38).

What are the key properties of 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one?

7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one has a molecular weight of 636.20 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-chloro-2-[2-methoxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 67037767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).