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

C26H24N6O4 — CID 90285254

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

4-[[4-cyclopropyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (PubChem CID 90285254) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[4-cyclopropyloxy-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-cyclopropyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• PubChem CID: 90285254
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-[[4-cyclopropyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
• InChI: InChI=1S/C26H24N6O4/c1-13-29-19-8-4-14(10-21(19)35-13)17-12-28-23-22(17)25(36-16-6-7-16)32-26(31-23)30-18-9-5-15(24(33)27-2)11-20(18)34-3/h4-5,8-12,16H,6-7H2,1-3H3,(H,27,33)(H2,28,30,31,32)
• InChIKey: MREUVJMGZBWWNC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropyloxy-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-cyclopropyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide (CID 90285254) is 4-[[4-cyclopropyloxy-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-cyclopropyloxy-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-cyclopropyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(Nc2nc(OC3CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1.

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

The InChIKey is MREUVJMGZBWWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-13-29-19-8-4-14(10-21(19)35-13)17-12-28-23-22(17)25(36-16-6-7-16)32-26(31-23)30-18-9-5-15(24(33)27-2)11-20(18)34-3/h4-5,8-12,16H,6-7H2,1-3H3,(H,27,33)(H2,28,30,31,32).

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

4-[[4-cyclopropyloxy-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 484.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclopropyloxy-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 90285254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).