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

C34H45ClN10O4 — CID 146446709

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446709) has the molecular formula C34H45ClN10O4 and a molecular weight of 693.25 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446709
• Molecular Formula: C34H45ClN10O4
• Molecular Weight: 693.25 g/mol
• Exact Mass: 692.33
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COC(C)CCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C34H45ClN10O4/c1-22(46-3)12-13-48-33-31(18-44(40-33)26-5-7-27(8-6-26)45-28-9-10-29(45)20-47-19-28)39-34-36-15-25(16-37-34)24-4-11-30(35)32(14-24)49-23(2)17-43-21-38-41-42-43/h4,11,14-16,18,21-23,26-29H,5-10,12-13,17,19-20H2,1-3H3,(H,36,37,39)/t22?,23-,26?,27?,28-,29+/m0/s1
• InChIKey: BEYVAVHHNZKWMR-FDYXCIIWSA-N
• XLogP: 5.34
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.25
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (CID 146446709) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine is COC(C)CCOc1nn(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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is BEYVAVHHNZKWMR-FDYXCIIWSA-N. The full InChI is InChI=1S/C34H45ClN10O4/c1-22(46-3)12-13-48-33-31(18-44(40-33)26-5-7-27(8-6-26)45-28-9-10-29(45)20-47-19-28)39-34-36-15-25(16-37-34)24-4-11-30(35)32(14-24)49-23(2)17-43-21-38-41-42-43/h4,11,14-16,18,21-23,26-29H,5-10,12-13,17,19-20H2,1-3H3,(H,36,37,39)/t22?,23-,26?,27?,28-,29+/m0/s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-(3-methoxybutoxy)-1-[4-[(1R,5S)-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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 693.25 g/mol, XLogP of 5.34, 14 rotatable bonds, 1 hydrogen bond donors, and 14 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-methoxybutoxy)-1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).