5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride

C34H48Cl2N10O5 — CID 146445880

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride (PubChem CID 146445880) has the molecular formula C34H48Cl2N10O5 and a molecular weight of 747.73 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
• PubChem CID: 146445880
• Molecular Formula: C34H48Cl2N10O5
• Molecular Weight: 747.73 g/mol
• Exact Mass: 746.32
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride
• SMILES: COCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1.Cl
• InChI: InChI=1S/C34H47ClN10O5.ClH/c1-23-18-43(19-24(2)49-23)28-6-8-29(9-7-28)45-21-31(33(40-45)48-14-13-47-12-11-46-4)39-34-36-16-27(17-37-34)26-5-10-30(35)32(15-26)50-25(3)20-44-22-38-41-42-44;/h5,10,15-17,21-25,28-29H,6-9,11-14,18-20H2,1-4H3,(H,36,37,39);1H/t23-,24+,25-,28?,29?;/m0./s1
• InChIKey: SGLQANPHVOLAST-XABOMSJQSA-N
• XLogP: 5.25
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride (CID 146445880) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride.

What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride is COCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cnnn3)c2)cn1.Cl.

What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?

The InChIKey is SGLQANPHVOLAST-XABOMSJQSA-N. The full InChI is InChI=1S/C34H47ClN10O5.ClH/c1-23-18-43(19-24(2)49-23)28-6-8-29(9-7-28)45-21-31(33(40-45)48-14-13-47-12-11-46-4)39-34-36-16-27(17-37-34)26-5-10-30(35)32(15-26)50-25(3)20-44-22-38-41-42-44;/h5,10,15-17,21-25,28-29H,6-9,11-14,18-20H2,1-4H3,(H,36,37,39);1H/t23-,24+,25-,28?,29?;/m0./s1.

What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride?

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride has a molecular weight of 747.73 g/mol, XLogP of 5.25, 16 rotatable bonds, 1 hydrogen bond donors, and 15 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-(2-methoxyethoxy)ethoxy]pyrazol-4-yl]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 146445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).