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

C21H27N7O — CID 66888346

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

3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile (PubChem CID 66888346) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile
• PubChem CID: 66888346
• Molecular Formula: C21H27N7O
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23
• IUPAC Name: 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile
• SMILES: N#CCCN1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1
• InChI: InChI=1S/C21H27N7O/c22-7-1-9-26-10-3-16(4-11-26)20(29)28-13-12-27(14-21(28)5-6-21)19-17-2-8-23-18(17)24-15-25-19/h2,8,15-16H,1,3-6,9-14H2,(H,23,24,25)
• InChIKey: FILFGCLZSOUTAS-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 92.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile (CID 66888346) is 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile is N#CCCN1CCC(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)CC1.

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

The InChIKey is FILFGCLZSOUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c22-7-1-9-26-10-3-16(4-11-26)20(29)28-13-12-27(14-21(28)5-6-21)19-17-2-8-23-18(17)24-15-25-19/h2,8,15-16H,1,3-6,9-14H2,(H,23,24,25).

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

3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile has a molecular weight of 393.50 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 66888346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).