(2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

C23H20ClF2N5O — CID 162384969

About (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile

(2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (PubChem CID 162384969) has the molecular formula C23H20ClF2N5O and a molecular weight of 455.90 g/mol. Its IUPAC name is (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

Molecular Properties

• Compound Name: (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
• PubChem CID: 162384969
• Molecular Formula: C23H20ClF2N5O
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.13
• IUPAC Name: (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile
• SMILES: N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(C1CC4(C1)CC(F)(F)C4)C3=O)C2
• InChI: InChI=1S/C23H20ClF2N5O/c24-14-1-12-3-15(4-17(12)13(2-14)7-27)29-21-28-8-18-19(30-21)9-31(20(18)32)16-5-22(6-16)10-23(25,26)11-22/h1-2,8,15-16H,3-6,9-11H2,(H,28,29,30)/t15-/m0/s1
• InChIKey: YMOIQLCLJMEMJE-HNNXBMFYSA-N
• XLogP: 4.11
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?

The IUPAC name of (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile (CID 162384969) is (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile.

What is the SMILES notation for (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?

The canonical SMILES for (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is N#Cc1cc(Cl)cc2c1C[C@@H](Nc1ncc3c(n1)CN(C1CC4(C1)CC(F)(F)C4)C3=O)C2.

What is the InChIKey of (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?

The InChIKey is YMOIQLCLJMEMJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O/c24-14-1-12-3-15(4-17(12)13(2-14)7-27)29-21-28-8-18-19(30-21)9-31(20(18)32)16-5-22(6-16)10-23(25,26)11-22/h1-2,8,15-16H,3-6,9-11H2,(H,28,29,30)/t15-/m0/s1.

What are the key properties of (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile?

(2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile has a molecular weight of 455.90 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-chloro-2-[[6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-4-carbonitrile is sourced from PubChem (CID 162384969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).