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

C32H41ClN10O3 — CID 166761575

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine (PubChem CID 166761575) has the molecular formula C32H41ClN10O3 and a molecular weight of 649.20 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 166761575
• Molecular Formula: C32H41ClN10O3
• Molecular Weight: 649.20 g/mol
• Exact Mass: 648.31
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine
• SMILES: CC(C)Oc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C32H41ClN10O3/c1-20(2)45-31-29(16-42(38-31)24-5-7-25(8-6-24)43-26-9-10-27(43)18-44-17-26)37-32-34-13-23(14-35-32)22-4-11-28(33)30(12-22)46-21(3)15-41-19-36-39-40-41/h4,11-14,16,19-21,24-27H,5-10,15,17-18H2,1-3H3,(H,34,35,37)/t21-,24?,25?,26-,27+/m0/s1
• InChIKey: RZZBABSWLKARGC-ROZDGJMVSA-N
• XLogP: 5.33
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.20
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine (CID 166761575) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine is CC(C)Oc1nn(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-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is RZZBABSWLKARGC-ROZDGJMVSA-N. The full InChI is InChI=1S/C32H41ClN10O3/c1-20(2)45-31-29(16-42(38-31)24-5-7-25(8-6-24)43-26-9-10-27(43)18-44-17-26)37-32-34-13-23(14-35-32)22-4-11-28(33)30(12-22)46-21(3)15-41-19-36-39-40-41/h4,11-14,16,19-21,24-27H,5-10,15,17-18H2,1-3H3,(H,34,35,37)/t21-,24?,25?,26-,27+/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 649.20 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 13 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-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-propan-2-yloxypyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 166761575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).