7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol

C35H51ClN7O3P — CID 165166564

About 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol

7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol (PubChem CID 165166564) has the molecular formula C35H51ClN7O3P and a molecular weight of 686.28 g/mol. Its IUPAC name is 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol.

Molecular Properties

• Compound Name: 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol
• PubChem CID: 165166564
• Molecular Formula: C35H51ClN7O3P
• Molecular Weight: 686.28 g/mol
• Exact Mass: 685.36
• IUPAC Name: 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol
• SMILES: [2H]C([2H])(CCCCCCO)N1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c(OC)c3)CC2)CC1
• InChI: InChI=1S/C35H51ClN7O3P/c1-46-32-25-28(42-18-15-27(16-19-42)43-22-20-41(21-23-43)17-9-5-4-6-10-24-44)13-14-30(32)39-35-37-26-29(36)34(40-35)38-31-11-7-8-12-33(31)47(2,3)45/h7-8,11-14,25-27,44H,4-6,9-10,15-24H2,1-3H3,(H2,37,38,39,40)/i17D2
• InChIKey: OXTFDDREWSXSHS-FBCWWBABSA-N
• XLogP: 6.40
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.28
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol?

The IUPAC name of 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol (CID 165166564) is 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol.

What is the SMILES notation for 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol?

The canonical SMILES for 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol is [2H]C([2H])(CCCCCCO)N1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c(OC)c3)CC2)CC1.

What is the InChIKey of 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol?

The InChIKey is OXTFDDREWSXSHS-FBCWWBABSA-N. The full InChI is InChI=1S/C35H51ClN7O3P/c1-46-32-25-28(42-18-15-27(16-19-42)43-22-20-41(21-23-43)17-9-5-4-6-10-24-44)13-14-30(32)39-35-37-26-29(36)34(40-35)38-31-11-7-8-12-33(31)47(2,3)45/h7-8,11-14,25-27,44H,4-6,9-10,15-24H2,1-3H3,(H2,37,38,39,40)/i17D2.

What are the key properties of 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol?

7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol has a molecular weight of 686.28 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7,7-dideuterioheptan-1-ol is sourced from PubChem (CID 165166564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).