2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C₃₁H₃₅ClN₉OP — CID 155427068

About 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 155427068) has the molecular formula C₃₁H₃₅ClN₉OP and a molecular weight of 616.11 g/mol. Its IUPAC name is 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 155427068
• Molecular Formula: C₃₁H₃₅ClN₉OP
• Molecular Weight: 616.11 g/mol
• Exact Mass: 615.24
• IUPAC Name: 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)ccc1N1CCC(N2CC(CC#N)C2)CC1
• InChI: InChI=1S/C31H35ClN9OP/c1-20-16-22(4-7-27(20)40-14-9-23(10-15-40)41-18-21(19-41)8-11-33)37-31-36-17-24(32)30(39-31)38-26-6-5-25-28(35-13-12-34-25)29(26)43(2,3)42/h4-7,12-13,16-17,21,23H,8-10,14-15,18-19H2,1-3H3,(H2,36,37,38,39)
• InChIKey: FQTLWYCYUGFLJV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 122.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.11
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 155427068) is 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)ccc1N1CCC(N2CC(CC#N)C2)CC1.

What is the InChIKey of 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is FQTLWYCYUGFLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN9OP/c1-20-16-22(4-7-27(20)40-14-9-23(10-15-40)41-18-21(19-41)8-11-33)37-31-36-17-24(32)30(39-31)38-26-6-5-25-28(35-13-12-34-25)29(26)43(2,3)42/h4-7,12-13,16-17,21,23H,8-10,14-15,18-19H2,1-3H3,(H2,36,37,38,39).

What are the key properties of 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 616.11 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-[[5-chloro-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155427068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155427068 — identifiers, structure, computed properties (public domain)

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