4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

C27H28N6O4 — CID 118644063

About 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide

4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 118644063) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 118644063
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: CCC(C)Oc1nc(Nc2ccc(C(=O)NC)cc2OC)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12
• InChI: InChI=1S/C27H28N6O4/c1-6-14(2)36-26-23-18(16-7-9-20-22(11-16)37-15(3)30-20)13-29-24(23)32-27(33-26)31-19-10-8-17(25(34)28-4)12-21(19)35-5/h7-14H,6H2,1-5H3,(H,28,34)(H2,29,31,32,33)
• InChIKey: ILFKARBDIHOCLA-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 118644063) is 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CCC(C)Oc1nc(Nc2ccc(C(=O)NC)cc2OC)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.

What is the InChIKey of 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

The InChIKey is ILFKARBDIHOCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-6-14(2)36-26-23-18(16-7-9-20-22(11-16)37-15(3)30-20)13-29-24(23)32-27(33-26)31-19-10-8-17(25(34)28-4)12-21(19)35-5/h7-14H,6H2,1-5H3,(H,28,34)(H2,29,31,32,33).

What are the key properties of 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide?

4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide has a molecular weight of 500.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 118644063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).