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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine

C36H50ClN9O4 — CID 146445960

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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445960) has the molecular formula C36H50ClN9O4 and a molecular weight of 708.31 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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine
• PubChem CID: 146445960
• Molecular Formula: C36H50ClN9O4
• Molecular Weight: 708.31 g/mol
• Exact Mass: 707.37
• 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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine
• SMILES: COCC(C)(C)COc1nn(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/C36H50ClN9O4/c1-24-16-44(17-25(2)49-24)29-8-10-30(11-9-29)46-19-32(34(43-46)48-21-36(4,5)20-47-6)42-35-39-14-28(15-40-35)27-7-12-31(37)33(13-27)50-26(3)18-45-23-38-22-41-45/h7,12-15,19,22-26,29-30H,8-11,16-18,20-21H2,1-6H3,(H,39,40,42)/t24-,25+,26-,29?,30?/m0/s1
• InChIKey: SHTDUZXORWCNDX-NRIKHCBVSA-N
• XLogP: 6.44
• TPSA: 126.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.31
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146445960) 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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine is COCC(C)(C)COc1nn(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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine?

The InChIKey is SHTDUZXORWCNDX-NRIKHCBVSA-N. The full InChI is InChI=1S/C36H50ClN9O4/c1-24-16-44(17-25(2)49-24)29-8-10-30(11-9-29)46-19-32(34(43-46)48-21-36(4,5)20-47-6)42-35-39-14-28(15-40-35)27-7-12-31(37)33(13-27)50-26(3)18-45-23-38-22-41-45/h7,12-15,19,22-26,29-30H,8-11,16-18,20-21H2,1-6H3,(H,39,40,42)/t24-,25+,26-,29?,30?/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-(3-methoxy-2,2-dimethylpropoxy)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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 708.31 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 13 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-(3-methoxy-2,2-dimethylpropoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).