2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol

C34H47ClN10O5 — CID 146445534

About 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol

2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol (PubChem CID 146445534) has the molecular formula C34H47ClN10O5 and a molecular weight of 711.27 g/mol. Its IUPAC name is 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol.

Molecular Properties

• Compound Name: 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol
• PubChem CID: 146445534
• Molecular Formula: C34H47ClN10O5
• Molecular Weight: 711.27 g/mol
• Exact Mass: 710.34
• IUPAC Name: 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCCCOCCO)nc2)ccc1Cl
• InChI: InChI=1S/C34H47ClN10O5/c1-23-18-43(19-24(2)49-23)28-6-8-29(9-7-28)45-21-31(33(40-45)48-13-4-12-47-14-11-46)39-34-36-16-27(17-37-34)26-5-10-30(35)32(15-26)50-25(3)20-44-22-38-41-42-44/h5,10,15-17,21-25,28-29,46H,4,6-9,11-14,18-20H2,1-3H3,(H,36,37,39)/t23-,24+,25?,28?,29?
• InChIKey: WMCPNJQFFRCPIS-XZKKCSRDSA-N
• XLogP: 4.56
• TPSA: 159.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.27
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol?

The IUPAC name of 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol (CID 146445534) is 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol.

What is the SMILES notation for 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol?

The canonical SMILES for 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCCCOCCO)nc2)ccc1Cl.

What is the InChIKey of 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol?

The InChIKey is WMCPNJQFFRCPIS-XZKKCSRDSA-N. The full InChI is InChI=1S/C34H47ClN10O5/c1-23-18-43(19-24(2)49-23)28-6-8-29(9-7-28)45-21-31(33(40-45)48-13-4-12-47-14-11-46)39-34-36-16-27(17-37-34)26-5-10-30(35)32(15-26)50-25(3)20-44-22-38-41-42-44/h5,10,15-17,21-25,28-29,46H,4,6-9,11-14,18-20H2,1-3H3,(H,36,37,39)/t23-,24+,25?,28?,29?.

What are the key properties of 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol?

2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol has a molecular weight of 711.27 g/mol, XLogP of 4.56, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]pyrazol-3-yl]oxypropoxy]ethanol is sourced from PubChem (CID 146445534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).