(1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

C20H24N8O3 — CID 118436425

About (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid

(1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (PubChem CID 118436425) has the molecular formula C20H24N8O3 and a molecular weight of 424.47 g/mol. Its IUPAC name is (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• PubChem CID: 118436425
• Molecular Formula: C20H24N8O3
• Molecular Weight: 424.47 g/mol
• Exact Mass: 424.20
• IUPAC Name: (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3[C@H]2[C@H]3C[C@@H]2N(C(=O)O)C3)cn1
• InChI: InChI=1S/C20H24N8O3/c21-18-22-8-12(9-23-18)15-13-1-2-27(16-11-7-14(16)28(10-11)20(29)30)17(13)25-19(24-15)26-3-5-31-6-4-26/h8-9,11,14,16H,1-7,10H2,(H,29,30)(H2,21,22,23)/t11-,14-,16-/m0/s1
• InChIKey: UROMOODEAXWFMT-PJODQICGSA-N
• XLogP: 0.47
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.47
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The IUPAC name of (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid (CID 118436425) is (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid.

What is the SMILES notation for (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The canonical SMILES for (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3[C@H]2[C@H]3C[C@@H]2N(C(=O)O)C3)cn1.

What is the InChIKey of (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

The InChIKey is UROMOODEAXWFMT-PJODQICGSA-N. The full InChI is InChI=1S/C20H24N8O3/c21-18-22-8-12(9-23-18)15-13-1-2-27(16-11-7-14(16)28(10-11)20(29)30)17(13)25-19(24-15)26-3-5-31-6-4-26/h8-9,11,14,16H,1-7,10H2,(H,29,30)(H2,21,22,23)/t11-,14-,16-/m0/s1.

What are the key properties of (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid?

(1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid has a molecular weight of 424.47 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid is sourced from PubChem (CID 118436425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).