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

C44H67ClN10O10 — CID 146446492

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446492) has the molecular formula C44H67ClN10O10 and a molecular weight of 931.53 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446492
• Molecular Formula: C44H67ClN10O10
• Molecular Weight: 931.53 g/mol
• Exact Mass: 930.47
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCCOCCOCCOCCOCCOCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C44H67ClN10O10/c1-33-28-53(29-34(2)64-33)38-6-8-39(9-7-38)55-31-41(43(50-55)63-24-23-62-22-21-61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-56-4)49-44-46-26-37(27-47-44)36-5-10-40(45)42(25-36)65-35(3)30-54-32-48-51-52-54/h5,10,25-27,31-35,38-39H,6-9,11-24,28-30H2,1-4H3,(H,46,47,49)/t33-,34+,35-,38?,39?/m0/s1
• InChIKey: MCWTUMWGLPXURQ-XAZFGHNUSA-N
• XLogP: 4.91
• TPSA: 194.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 146446492) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine is COCCOCCOCCOCCOCCOCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

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

The InChIKey is MCWTUMWGLPXURQ-XAZFGHNUSA-N. The full InChI is InChI=1S/C44H67ClN10O10/c1-33-28-53(29-34(2)64-33)38-6-8-39(9-7-38)55-31-41(43(50-55)63-24-23-62-22-21-61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-56-4)49-44-46-26-37(27-47-44)36-5-10-40(45)42(25-36)65-35(3)30-54-32-48-51-52-54/h5,10,25-27,31-35,38-39H,6-9,11-24,28-30H2,1-4H3,(H,46,47,49)/t33-,34+,35-,38?,39?/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 931.53 g/mol, XLogP of 4.91, 31 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).