1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile

C17H18N6O — CID 57477363

About 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile

1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 57477363) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
• PubChem CID: 57477363
• Molecular Formula: C17H18N6O
• Molecular Weight: 322.37 g/mol
• Exact Mass: 322.15
• IUPAC Name: 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1
• InChI: InChI=1S/C17H18N6O/c18-9-16(2-3-16)15(24)23-8-7-22(10-17(23)4-5-17)14-12-1-6-19-13(12)20-11-21-14/h1,6,11H,2-5,7-8,10H2,(H,19,20,21)
• InChIKey: QHDSGXBLTQLBMG-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.37
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile (CID 57477363) is 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile is N#CC1(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1.

What is the InChIKey of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile?

The InChIKey is QHDSGXBLTQLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c18-9-16(2-3-16)15(24)23-8-7-22(10-17(23)4-5-17)14-12-1-6-19-13(12)20-11-21-14/h1,6,11H,2-5,7-8,10H2,(H,19,20,21).

What are the key properties of 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile?

1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 57477363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).