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

C40H42ClN8O9PS — CID 175207790

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

N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide (PubChem CID 175207790) has the molecular formula C40H42ClN8O9PS and a molecular weight of 877.32 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide
• PubChem CID: 175207790
• Molecular Formula: C40H42ClN8O9PS
• Molecular Weight: 877.32 g/mol
• Exact Mass: 876.22
• IUPAC Name: N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide
• SMILES: COc1cc(N2CCC(NC(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C40H42ClN8O9PS/c1-56-30-21-24(11-12-27(30)45-40-42-22-26(41)36(47-40)44-28-8-4-5-9-31(28)59(55,57-2)58-3)48-18-15-23(16-19-48)43-34(51)17-20-60-32-10-6-7-25-35(32)39(54)49(38(25)53)29-13-14-33(50)46-37(29)52/h4-12,21-23,29H,13-20H2,1-3H3,(H,43,51)(H,46,50,52)(H2,42,44,45,47)
• InChIKey: SRVSAEWUJSTHPS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 210.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.32
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide?

The IUPAC name of N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide (CID 175207790) is N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide.

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

The canonical SMILES for N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide is COc1cc(N2CCC(NC(=O)CCSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.

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

The InChIKey is SRVSAEWUJSTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN8O9PS/c1-56-30-21-24(11-12-27(30)45-40-42-22-26(41)36(47-40)44-28-8-4-5-9-31(28)59(55,57-2)58-3)48-18-15-23(16-19-48)43-34(51)17-20-60-32-10-6-7-25-35(32)39(54)49(38(25)53)29-13-14-33(50)46-37(29)52/h4-12,21-23,29H,13-20H2,1-3H3,(H,43,51)(H,46,50,52)(H2,42,44,45,47).

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

N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide has a molecular weight of 877.32 g/mol, XLogP of 5.41, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide is sourced from PubChem (CID 175207790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).