N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide

C42H46ClN8O7PS — CID 153351560

About N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide

N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide (PubChem CID 153351560) has the molecular formula C42H46ClN8O7PS and a molecular weight of 873.37 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide
• PubChem CID: 153351560
• Molecular Formula: C42H46ClN8O7PS
• Molecular Weight: 873.37 g/mol
• Exact Mass: 872.26
• IUPAC Name: N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide
• SMILES: COc1cc(N2CCC(N(C)C(=O)CCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C42H46ClN8O7PS/c1-49(36(53)13-8-22-60-34-12-7-9-27-37(34)41(56)51(40(27)55)31-16-17-35(52)47-39(31)54)25-18-20-50(21-19-25)26-14-15-29(32(23-26)58-2)46-42-44-24-28(43)38(48-42)45-30-10-5-6-11-33(30)59(3,4)57/h5-7,9-12,14-15,23-25,31H,8,13,16-22H2,1-4H3,(H,47,52,54)(H2,44,45,46,48)
• InChIKey: DXXNUJSCLXZSRS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 183.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.37
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide?

The IUPAC name of N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide (CID 153351560) is N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide.

What is the SMILES notation for N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide?

The canonical SMILES for N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide is COc1cc(N2CCC(N(C)C(=O)CCCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide?

The InChIKey is DXXNUJSCLXZSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46ClN8O7PS/c1-49(36(53)13-8-22-60-34-12-7-9-27-37(34)41(56)51(40(27)55)31-16-17-35(52)47-39(31)54)25-18-20-50(21-19-25)26-14-15-29(32(23-26)58-2)46-42-44-24-28(43)38(48-42)45-30-10-5-6-11-33(30)59(3,4)57/h5-7,9-12,14-15,23-25,31H,8,13,16-22H2,1-4H3,(H,47,52,54)(H2,44,45,46,48).

What are the key properties of N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide?

N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide has a molecular weight of 873.37 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanyl-N-methylbutanamide is sourced from PubChem (CID 153351560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).