5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine

C46H70ClN9O10 — CID 146445833

About 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445833) has the molecular formula C46H70ClN9O10 and a molecular weight of 944.57 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445833
• Molecular Formula: C46H70ClN9O10
• Molecular Weight: 944.57 g/mol
• Exact Mass: 943.49
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCCOCCOCCOCCOCCOCCOCCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C46H70ClN9O10/c1-35-29-54(30-36(2)65-35)40-7-9-41(10-8-40)56-32-43(52-46-49-27-39(28-50-46)38-6-11-42(47)44(26-38)66-37(3)31-55-34-48-33-51-55)45(53-56)64-13-5-12-58-16-17-60-20-21-62-24-25-63-23-22-61-19-18-59-15-14-57-4/h6,11,26-28,32-37,40-41H,5,7-10,12-25,29-31H2,1-4H3,(H,49,50,52)/t35-,36+,37-,40?,41?/m0/s1
• InChIKey: RCCQPIPQCLZQGL-YDTKXADISA-N
• XLogP: 5.90
• TPSA: 181.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.57
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 146445833) is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine is COCCOCCOCCOCCOCCOCCOCCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cncn3)c2)cn1.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is RCCQPIPQCLZQGL-YDTKXADISA-N. The full InChI is InChI=1S/C46H70ClN9O10/c1-35-29-54(30-36(2)65-35)40-7-9-41(10-8-40)56-32-43(52-46-49-27-39(28-50-46)38-6-11-42(47)44(26-38)66-37(3)31-55-34-48-33-51-55)45(53-56)64-13-5-12-58-16-17-60-20-21-62-24-25-63-23-22-61-19-18-59-15-14-57-4/h6,11,26-28,32-37,40-41H,5,7-10,12-25,29-31H2,1-4H3,(H,49,50,52)/t35-,36+,37-,40?,41?/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 944.57 g/mol, XLogP of 5.90, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).