3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide

C26H25N7O5 — CID 161416663

About 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide

3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide (PubChem CID 161416663) has the molecular formula C26H25N7O5 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide
• PubChem CID: 161416663
• Molecular Formula: C26H25N7O5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide
• SMILES: CNC(=O)c1ccc(Cc2nc(O[C@H]3CCOC3)c3c(-c4ncc5nc(C)oc5n4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C26H25N7O5/c1-13-30-18-11-29-22(33-25(18)37-13)17-10-28-23-21(17)26(38-16-6-7-36-12-16)32-20(31-23)9-14-4-5-15(24(34)27-2)8-19(14)35-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,27,34)(H,28,31,32)/t16-/m0/s1
• InChIKey: ITLDIIFFIGOHSR-INIZCTEOSA-N
• XLogP: 2.99
• TPSA: 150.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide?

The IUPAC name of 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide (CID 161416663) is 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide.

What is the SMILES notation for 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide?

The canonical SMILES for 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide is CNC(=O)c1ccc(Cc2nc(O[C@H]3CCOC3)c3c(-c4ncc5nc(C)oc5n4)c[nH]c3n2)c(OC)c1.

What is the InChIKey of 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide?

The InChIKey is ITLDIIFFIGOHSR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N7O5/c1-13-30-18-11-29-22(33-25(18)37-13)17-10-28-23-21(17)26(38-16-6-7-36-12-16)32-20(31-23)9-14-4-5-15(24(34)27-2)8-19(14)35-3/h4-5,8,10-11,16H,6-7,9,12H2,1-3H3,(H,27,34)(H,28,31,32)/t16-/m0/s1.

What are the key properties of 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide?

3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide has a molecular weight of 515.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[[5-(2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl]benzamide is sourced from PubChem (CID 161416663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).