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

C37H52ClN9O6 — CID 146445980

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

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445980) has the molecular formula C37H52ClN9O6 and a molecular weight of 754.33 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445980
• Molecular Formula: C37H52ClN9O6
• Molecular Weight: 754.33 g/mol
• Exact Mass: 753.37
• IUPAC Name: 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCCOCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C37H52ClN9O6/c1-26-20-45(21-27(2)52-26)31-6-8-32(9-7-31)47-23-34(36(44-47)51-16-15-50-14-13-49-12-11-48-4)43-37-40-18-30(19-41-37)29-5-10-33(38)35(17-29)53-28(3)22-46-25-39-24-42-46/h5,10,17-19,23-28,31-32H,6-9,11-16,20-22H2,1-4H3,(H,40,41,43)/t26-,27+,28-,31?,32?/m0/s1
• InChIKey: HAALOZZZJWDCNR-NNLCAHTHSA-N
• XLogP: 5.45
• TPSA: 144.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	754.33
LogP ≤ 5	5.45
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-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 146445980) is 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine is COCCOCCOCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(Cl)c(O[C@@H](C)Cn3cncn3)c2)cn1.

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

The InChIKey is HAALOZZZJWDCNR-NNLCAHTHSA-N. The full InChI is InChI=1S/C37H52ClN9O6/c1-26-20-45(21-27(2)52-26)31-6-8-32(9-7-31)47-23-34(36(44-47)51-16-15-50-14-13-49-12-11-48-4)43-37-40-18-30(19-41-37)29-5-10-33(38)35(17-29)53-28(3)22-46-25-39-24-42-46/h5,10,17-19,23-28,31-32H,6-9,11-16,20-22H2,1-4H3,(H,40,41,43)/t26-,27+,28-,31?,32?/m0/s1.

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

5-[4-chloro-3-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 754.33 g/mol, XLogP of 5.45, 19 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-(1,2,4-triazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).