3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide

C30H35N5O4 — CID 58522550

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide (PubChem CID 58522550) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide
• PubChem CID: 58522550
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(C)C)c(Oc2cccc3c2C(=O)CC3)n1
• InChI: InChI=1S/C30H35N5O4/c1-18(2)22-17-31-30(34-29(22)39-25-7-5-6-19-9-11-24(36)27(19)25)33-23-10-8-20(16-26(23)38-4)28(37)32-21-12-14-35(3)15-13-21/h5-8,10,16-18,21H,9,11-15H2,1-4H3,(H,32,37)(H,31,33,34)
• InChIKey: BECYRHDWMNMQKO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide?

The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide (CID 58522550) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(C)C)c(Oc2cccc3c2C(=O)CC3)n1.

What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide?

The InChIKey is BECYRHDWMNMQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-18(2)22-17-31-30(34-29(22)39-25-7-5-6-19-9-11-24(36)27(19)25)33-23-10-8-20(16-26(23)38-4)28(37)32-21-12-14-35(3)15-13-21/h5-8,10,16-18,21H,9,11-15H2,1-4H3,(H,32,37)(H,31,33,34).

What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide?

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide has a molecular weight of 529.64 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-propan-2-ylpyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).