1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone

C22H30N8O3 — CID 118436362

About 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 118436362) has the molecular formula C22H30N8O3 and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone
• PubChem CID: 118436362
• Molecular Formula: C22H30N8O3
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
• InChI: InChI=1S/C22H30N8O3/c1-22(4-6-29(14-22)17(31)13-32-2)30-5-3-16-18(15-11-24-20(23)25-12-15)26-21(27-19(16)30)28-7-9-33-10-8-28/h11-12H,3-10,13-14H2,1-2H3,(H2,23,24,25)/t22-/m0/s1
• InChIKey: ZXKOCPUQTKZNJM-QFIPXVFZSA-N
• XLogP: 0.35
• TPSA: 122.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone?

The IUPAC name of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone (CID 118436362) is 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone.

What is the SMILES notation for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone?

The canonical SMILES for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@](C)(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone?

The InChIKey is ZXKOCPUQTKZNJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N8O3/c1-22(4-6-29(14-22)17(31)13-32-2)30-5-3-16-18(15-11-24-20(23)25-12-15)26-21(27-19(16)30)28-7-9-33-10-8-28/h11-12H,3-10,13-14H2,1-2H3,(H2,23,24,25)/t22-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone?

1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 454.54 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 118436362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).