1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

C17H21N5O — CID 118133328

About 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 118133328) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
• PubChem CID: 118133328
• Molecular Formula: C17H21N5O
• Molecular Weight: 311.39 g/mol
• Exact Mass: 311.17
• IUPAC Name: 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@]2(C)CCN(c3ncnc4[nH]ccc34)C2C1
• InChI: InChI=1S/C17H21N5O/c1-3-14(23)21-8-5-17(2)6-9-22(13(17)10-21)16-12-4-7-18-15(12)19-11-20-16/h3-4,7,11,13H,1,5-6,8-10H2,2H3,(H,18,19,20)/t13?,17-/m1/s1
• InChIKey: CSYAQFCIMATQJG-LRHAYUFXSA-N
• XLogP: 1.96
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.39
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 118133328) is 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@]2(C)CCN(c3ncnc4[nH]ccc34)C2C1.

What is the InChIKey of 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?

The InChIKey is CSYAQFCIMATQJG-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-14(23)21-8-5-17(2)6-9-22(13(17)10-21)16-12-4-7-18-15(12)19-11-20-16/h3-4,7,11,13H,1,5-6,8-10H2,2H3,(H,18,19,20)/t13?,17-/m1/s1.

What are the key properties of 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?

1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 311.39 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS)-3a-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 118133328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).