5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile

C18H16N6OS — CID 57477383

About 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile

5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile (PubChem CID 57477383) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
• PubChem CID: 57477383
• Molecular Formula: C18H16N6OS
• Molecular Weight: 364.43 g/mol
• Exact Mass: 364.11
• IUPAC Name: 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
• SMILES: N#Cc1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)s1
• InChI: InChI=1S/C18H16N6OS/c19-9-12-1-2-14(26-12)17(25)24-8-7-23(10-18(24)4-5-18)16-13-3-6-20-15(13)21-11-22-16/h1-3,6,11H,4-5,7-8,10H2,(H,20,21,22)
• InChIKey: FWUJGWRFDFYDEB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.43
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile?

The IUPAC name of 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile (CID 57477383) is 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile.

What is the SMILES notation for 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile?

The canonical SMILES for 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile is N#Cc1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)s1.

What is the InChIKey of 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile?

The InChIKey is FWUJGWRFDFYDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c19-9-12-1-2-14(26-12)17(25)24-8-7-23(10-18(24)4-5-18)16-13-3-6-20-15(13)21-11-22-16/h1-3,6,11H,4-5,7-8,10H2,(H,20,21,22).

What are the key properties of 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile?

5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile has a molecular weight of 364.43 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile is sourced from PubChem (CID 57477383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).