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

C34H39ClN12O3 — CID 146445594

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

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445594) has the molecular formula C34H39ClN12O3 and a molecular weight of 699.22 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445594
• Molecular Formula: C34H39ClN12O3
• Molecular Weight: 699.22 g/mol
• Exact Mass: 698.30
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCc3ncccn3)nc2)ccc1Cl
• InChI: InChI=1S/C34H39ClN12O3/c1-22(16-45-21-40-43-44-45)50-31-13-23(3-10-29(31)35)24-14-38-34(39-15-24)41-30-17-46(42-33(30)49-20-32-36-11-2-12-37-32)25-4-6-26(7-5-25)47-27-8-9-28(47)19-48-18-27/h2-3,10-15,17,21-22,25-28H,4-9,16,18-20H2,1H3,(H,38,39,41)/t22?,25?,26?,27-,28+
• InChIKey: YONZMBIPXCQTON-IUTPSICCSA-N
• XLogP: 4.91
• TPSA: 155.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.22
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146445594) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCc3ncccn3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is YONZMBIPXCQTON-IUTPSICCSA-N. The full InChI is InChI=1S/C34H39ClN12O3/c1-22(16-45-21-40-43-44-45)50-31-13-23(3-10-29(31)35)24-14-38-34(39-15-24)41-30-17-46(42-33(30)49-20-32-36-11-2-12-37-32)25-4-6-26(7-5-25)47-27-8-9-28(47)19-48-18-27/h2-3,10-15,17,21-22,25-28H,4-9,16,18-20H2,1H3,(H,38,39,41)/t22?,25?,26?,27-,28+.

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

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 699.22 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).