5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine

C35H47ClN10O5 — CID 153467277

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467277) has the molecular formula C35H47ClN10O5 and a molecular weight of 723.28 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 153467277
• Molecular Formula: C35H47ClN10O5
• Molecular Weight: 723.28 g/mol
• Exact Mass: 722.34
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCCOCCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C35H47ClN10O5/c1-24(19-44-23-39-42-43-44)51-33-16-25(4-11-31(33)36)26-17-37-35(38-18-26)40-32-20-45(41-34(32)50-13-3-12-48-15-14-47-2)27-5-7-28(8-6-27)46-29-9-10-30(46)22-49-21-29/h4,11,16-18,20,23-24,27-30H,3,5-10,12-15,19,21-22H2,1-2H3,(H,37,38,40)/t24-,27?,28?,29-,30+/m0/s1
• InChIKey: VOYAWJHFNNNTSR-UIBNLCEQSA-N
• XLogP: 4.97
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.28
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
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 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (CID 153467277) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]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-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine is COCCOCCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)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-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is VOYAWJHFNNNTSR-UIBNLCEQSA-N. The full InChI is InChI=1S/C35H47ClN10O5/c1-24(19-44-23-39-42-43-44)51-33-16-25(4-11-31(33)36)26-17-37-35(38-18-26)40-32-20-45(41-34(32)50-13-3-12-48-15-14-47-2)27-5-7-28(8-6-27)46-29-9-10-30(46)22-49-21-29/h4,11,16-18,20,23-24,27-30H,3,5-10,12-15,19,21-22H2,1-2H3,(H,37,38,40)/t24-,27?,28?,29-,30+/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 723.28 g/mol, XLogP of 4.97, 17 rotatable bonds, 1 hydrogen bond donors, and 15 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-[3-[3-(2-methoxyethoxy)propoxy]-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).