4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C29H30N8O4 — CID 159490127

About 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 159490127) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 159490127
• Molecular Formula: C29H30N8O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(C(=O)N2CCOC[C@H]2C)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C29H30N8O4/c1-19-16-40-9-8-37(19)28(38)22-6-7-25(27(11-22)39-3)35-29-32-13-24(14-33-29)21-4-5-23(12-30)26(10-21)41-20(2)15-36-18-31-17-34-36/h4-7,10-11,13-14,17-20H,8-9,15-16H2,1-3H3,(H,32,33,35)/t19-,20+/m1/s1
• InChIKey: LYBUOXDRRCAJPE-UXHICEINSA-N
• XLogP: 3.69
• TPSA: 140.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 159490127) is 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(C(=O)N2CCOC[C@H]2C)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is LYBUOXDRRCAJPE-UXHICEINSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-19-16-40-9-8-37(19)28(38)22-6-7-25(27(11-22)39-3)35-29-32-13-24(14-33-29)21-4-5-23(12-30)26(10-21)41-20(2)15-36-18-31-17-34-36/h4-7,10-11,13-14,17-20H,8-9,15-16H2,1-3H3,(H,32,33,35)/t19-,20+/m1/s1.

What are the key properties of 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 554.61 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-[(3R)-3-methylmorpholine-4-carbonyl]anilino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 159490127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).