3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid

C31H39ClN5O6P — CID 67259849

About 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid

3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid (PubChem CID 67259849) has the molecular formula C31H39ClN5O6P and a molecular weight of 644.11 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67259849
• Molecular Formula: C31H39ClN5O6P
• Molecular Weight: 644.11 g/mol
• Exact Mass: 643.23
• IUPAC Name: 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(Nc2ncc(Cl)c(Nc3ccc(C4CCC(O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)P(=O)(O)O
• InChI: InChI=1S/C31H39ClN5O6P/c1-5-31(6-2,44(40,41)42)19-9-13-24(26(15-19)43-4)35-30-33-16-23(32)28(36-30)34-25-14-12-21(18-7-10-20(38)11-8-18)22-17-37(3)29(39)27(22)25/h9,12-16,18,20,38H,5-8,10-11,17H2,1-4H3,(H2,40,41,42)(H2,33,34,35,36)
• InChIKey: AEWTVZKUAHRPPQ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 157.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.11
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid (CID 67259849) is 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(Nc2ncc(Cl)c(Nc3ccc(C4CCC(O)CC4)c4c3C(=O)N(C)C4)n2)c(OC)c1)P(=O)(O)O.

What is the InChIKey of 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The InChIKey is AEWTVZKUAHRPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN5O6P/c1-5-31(6-2,44(40,41)42)19-9-13-24(26(15-19)43-4)35-30-33-16-23(32)28(36-30)34-25-14-12-21(18-7-10-20(38)11-8-18)22-17-37(3)29(39)27(22)25/h9,12-16,18,20,38H,5-8,10-11,17H2,1-4H3,(H2,40,41,42)(H2,33,34,35,36).

What are the key properties of 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid has a molecular weight of 644.11 g/mol, XLogP of 6.42, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-chloro-4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67259849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).