methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate

C27H26N8O3 — CID 59245015

About methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate

methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate (PubChem CID 59245015) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
• PubChem CID: 59245015
• Molecular Formula: C27H26N8O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
• SMILES: COC(=O)c1cccc(-c2cc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)ccn2)c1
• InChI: InChI=1S/C27H26N8O3/c1-37-25(36)18-4-2-3-17(13-18)22-14-20(5-7-29-22)35-8-6-21-23(19-15-30-26(28)31-16-19)32-27(33-24(21)35)34-9-11-38-12-10-34/h2-5,7,13-16H,6,8-12H2,1H3,(H2,28,30,31)
• InChIKey: ILHLDGGRRORNEO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 132.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate?

The IUPAC name of methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate (CID 59245015) is methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate.

What is the SMILES notation for methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate?

The canonical SMILES for methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)ccn2)c1.

What is the InChIKey of methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate?

The InChIKey is ILHLDGGRRORNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-37-25(36)18-4-2-3-17(13-18)22-14-20(5-7-29-22)35-8-6-21-23(19-15-30-26(28)31-16-19)32-27(33-24(21)35)34-9-11-38-12-10-34/h2-5,7,13-16H,6,8-12H2,1H3,(H2,28,30,31).

What are the key properties of methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate?

methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate has a molecular weight of 510.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 59245015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).