(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H24ClN5O5S — CID 134282873

About (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282873) has the molecular formula C25H24ClN5O5S and a molecular weight of 542.02 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 134282873
• Molecular Formula: C25H24ClN5O5S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.12
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CS(=O)(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO
• InChI: InChI=1S/C25H24ClN5O5S/c1-37(34,35)31-12-15(9-16(31)13-32)30-25-22-20(11-27-24(22)28-14-29-25)23(33)19-8-7-18(10-21(19)26)36-17-5-3-2-4-6-17/h2-8,10-11,14-16,32H,9,12-13H2,1H3,(H2,27,28,29,30)/t15-,16+/m1/s1
• InChIKey: CMWAAQHIDJTFBZ-CVEARBPZSA-N
• XLogP: 3.44
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282873) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CS(=O)(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is CMWAAQHIDJTFBZ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H24ClN5O5S/c1-37(34,35)31-12-15(9-16(31)13-32)30-25-22-20(11-27-24(22)28-14-29-25)23(33)19-8-7-18(10-21(19)26)36-17-5-3-2-4-6-17/h2-8,10-11,14-16,32H,9,12-13H2,1H3,(H2,27,28,29,30)/t15-,16+/m1/s1.

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 542.02 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,5S)-5-(hydroxymethyl)-1-methylsulfonylpyrrolidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).