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

C35H47ClN10O4 — CID 146445860

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445860) has the molecular formula C35H47ClN10O4 and a molecular weight of 707.28 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445860
• Molecular Formula: C35H47ClN10O4
• Molecular Weight: 707.28 g/mol
• Exact Mass: 706.35
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCC(C)(C)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C35H47ClN10O4/c1-23(16-44-22-39-42-43-44)50-32-13-24(5-12-30(32)36)25-14-37-34(38-15-25)40-31-17-45(41-33(31)49-21-35(2,3)20-47-4)26-6-8-27(9-7-26)46-28-10-11-29(46)19-48-18-28/h5,12-15,17,22-23,26-29H,6-11,16,18-21H2,1-4H3,(H,37,38,40)/t23?,26?,27?,28-,29+
• InChIKey: WATAGWWYKCKMQZ-BFLBMIONSA-N
• XLogP: 5.59
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.28
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine (CID 146445860) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]pyrimidin-2-amine is COCC(C)(C)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.

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

The InChIKey is WATAGWWYKCKMQZ-BFLBMIONSA-N. The full InChI is InChI=1S/C35H47ClN10O4/c1-23(16-44-22-39-42-43-44)50-32-13-24(5-12-30(32)36)25-14-37-34(38-15-25)40-31-17-45(41-33(31)49-21-35(2,3)20-47-4)26-6-8-27(9-7-26)46-28-10-11-29(46)19-48-18-28/h5,12-15,17,22-23,26-29H,6-11,16,18-21H2,1-4H3,(H,37,38,40)/t23?,26?,27?,28-,29+.

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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 707.28 g/mol, XLogP of 5.59, 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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-(3-methoxy-2,2-dimethylpropoxy)-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 146445860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).