4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H22ClF2N5O2S — CID 24876532

About 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 24876532) has the molecular formula C22H22ClF2N5O2S and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 24876532
• Molecular Formula: C22H22ClF2N5O2S
• Molecular Weight: 493.97 g/mol
• Exact Mass: 493.12
• IUPAC Name: 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: COc1cc(Cl)c(-c2nc(SC(C)CN3CCC(F)(F)C3)nc3[nH]cc(C#N)c23)cc1OC
• InChI: InChI=1S/C22H22ClF2N5O2S/c1-12(10-30-5-4-22(24,25)11-30)33-21-28-19(18-13(8-26)9-27-20(18)29-21)14-6-16(31-2)17(32-3)7-15(14)23/h6-7,9,12H,4-5,10-11H2,1-3H3,(H,27,28,29)
• InChIKey: VFRVQFCCYGXARU-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.97
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 24876532) is 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(Cl)c(-c2nc(SC(C)CN3CCC(F)(F)C3)nc3[nH]cc(C#N)c23)cc1OC.

What is the InChIKey of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is VFRVQFCCYGXARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S/c1-12(10-30-5-4-22(24,25)11-30)33-21-28-19(18-13(8-26)9-27-20(18)29-21)14-6-16(31-2)17(32-3)7-15(14)23/h6-7,9,12H,4-5,10-11H2,1-3H3,(H,27,28,29).

What are the key properties of 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 493.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4,5-dimethoxyphenyl)-2-[1-(3,3-difluoropyrrolidin-1-yl)propan-2-ylsulfanyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24876532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).