(6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

C22H26N6O — CID 97119895

About (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97119895) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97119895
• Molecular Formula: C22H26N6O
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.22
• IUPAC Name: (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CC[C@]2(CCCN(c3ncnc4[nH]ccc34)C2)CN1CCc1ccccn1
• InChI: InChI=1S/C22H26N6O/c29-19-5-9-22(14-27(19)13-7-17-4-1-2-10-23-17)8-3-12-28(15-22)21-18-6-11-24-20(18)25-16-26-21/h1-2,4,6,10-11,16H,3,5,7-9,12-15H2,(H,24,25,26)/t22-/m1/s1
• InChIKey: CUOGUNKJQCDDOW-JOCHJYFZSA-N
• XLogP: 2.80
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97119895) is (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CC[C@]2(CCCN(c3ncnc4[nH]ccc34)C2)CN1CCc1ccccn1.

What is the InChIKey of (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is CUOGUNKJQCDDOW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N6O/c29-19-5-9-22(14-27(19)13-7-17-4-1-2-10-23-17)8-3-12-28(15-22)21-18-6-11-24-20(18)25-16-26-21/h1-2,4,6,10-11,16H,3,5,7-9,12-15H2,(H,24,25,26)/t22-/m1/s1.

What are the key properties of (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 390.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-(2-pyridin-2-ylethyl)-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97119895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).