2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C45H56ClN10O5P — CID 171094013

About 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 171094013) has the molecular formula C45H56ClN10O5P and a molecular weight of 883.43 g/mol. Its IUPAC name is 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• PubChem CID: 171094013
• Molecular Formula: C45H56ClN10O5P
• Molecular Weight: 883.43 g/mol
• Exact Mass: 882.39
• IUPAC Name: 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCCCN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7ccccc7P(C)C)n6)c(OC)c5)CC4)CC3)c2C1=O
• InChI: InChI=1S/C45H56ClN10O5P/c1-5-10-37(42(58)49-29-57)56-43(59)32-11-8-13-36(40(32)44(56)60)47-19-9-20-53-23-25-55(26-24-53)30-17-21-54(22-18-30)31-15-16-34(38(27-31)61-2)51-45-48-28-33(46)41(52-45)50-35-12-6-7-14-39(35)62(3)4/h6-8,11-16,27-30,37,47H,5,9-10,17-26H2,1-4H3,(H,49,57,58)(H2,48,50,51,52)
• InChIKey: KYFSROOGCLJPPP-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 164.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.43
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 171094013) is 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCCCN3CCN(C4CCN(c5ccc(Nc6ncc(Cl)c(Nc7ccccc7P(C)C)n6)c(OC)c5)CC4)CC3)c2C1=O.

What is the InChIKey of 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The InChIKey is KYFSROOGCLJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN10O5P/c1-5-10-37(42(58)49-29-57)56-43(59)32-11-8-13-36(40(32)44(56)60)47-19-9-20-53-23-25-55(26-24-53)30-17-21-54(22-18-30)31-15-16-34(38(27-31)61-2)51-45-48-28-33(46)41(52-45)50-35-12-6-7-14-39(35)62(3)4/h6-8,11-16,27-30,37,47H,5,9-10,17-26H2,1-4H3,(H,49,57,58)(H2,48,50,51,52).

What are the key properties of 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 883.43 g/mol, XLogP of 6.12, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 171094013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).