(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C28H29ClN4O6S — CID 164580630

About (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 164580630) has the molecular formula C28H29ClN4O6S and a molecular weight of 585.08 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 164580630
• Molecular Formula: C28H29ClN4O6S
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.15
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CS(=O)(=O)CCOC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
• InChI: InChI=1S/C28H29ClN4O6S/c1-40(35,36)12-11-37-16-21-8-7-18(15-38-21)33-28-25-23(14-30-27(25)31-17-32-28)26(34)22-10-9-20(13-24(22)29)39-19-5-3-2-4-6-19/h2-6,9-10,13-14,17-18,21H,7-8,11-12,15-16H2,1H3,(H2,30,31,32,33)/t18-,21+/m1/s1
• InChIKey: HIMSWDZSDQPYEI-NQIIRXRSSA-N
• XLogP: 4.66
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 164580630) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CS(=O)(=O)CCOC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is HIMSWDZSDQPYEI-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H29ClN4O6S/c1-40(35,36)12-11-37-16-21-8-7-18(15-38-21)33-28-25-23(14-30-27(25)31-17-32-28)26(34)22-10-9-20(13-24(22)29)39-19-5-3-2-4-6-19/h2-6,9-10,13-14,17-18,21H,7-8,11-12,15-16H2,1H3,(H2,30,31,32,33)/t18-,21+/m1/s1.

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 585.08 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(2-methylsulfonylethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 164580630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).