5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine

C34H41ClN12O3 — CID 146446041

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446041) has the molecular formula C34H41ClN12O3 and a molecular weight of 701.24 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146446041
• Molecular Formula: C34H41ClN12O3
• Molecular Weight: 701.24 g/mol
• Exact Mass: 700.31
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCc3ncccn3)nc2)ccc1Cl
• InChI: InChI=1S/C34H41ClN12O3/c1-22-16-45(17-23(2)49-22)27-6-8-28(9-7-27)47-19-30(33(42-47)48-20-32-36-11-4-12-37-32)41-34-38-14-26(15-39-34)25-5-10-29(35)31(13-25)50-24(3)18-46-21-40-43-44-46/h4-5,10-15,19,21-24,27-28H,6-9,16-18,20H2,1-3H3,(H,38,39,41)/t22-,23+,24?,27?,28?
• InChIKey: MKDAAEGLALNPSO-WYZFEELSSA-N
• XLogP: 5.15
• TPSA: 155.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.24
LogP ≤ 5	5.15
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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446041) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCc3ncccn3)nc2)ccc1Cl.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is MKDAAEGLALNPSO-WYZFEELSSA-N. The full InChI is InChI=1S/C34H41ClN12O3/c1-22-16-45(17-23(2)49-22)27-6-8-28(9-7-27)47-19-30(33(42-47)48-20-32-36-11-4-12-37-32)41-34-38-14-26(15-39-34)25-5-10-29(35)31(13-25)50-24(3)18-46-21-40-43-44-46/h4-5,10-15,19,21-24,27-28H,6-9,16-18,20H2,1-3H3,(H,38,39,41)/t22-,23+,24?,27?,28?.

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 701.24 g/mol, XLogP of 5.15, 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(pyrimidin-2-ylmethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).