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

C27H27ClN4O6S — CID 164580600

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 164580600) has the molecular formula C27H27ClN4O6S and a molecular weight of 571.06 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)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-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 164580600
• Molecular Formula: C27H27ClN4O6S
• Molecular Weight: 571.06 g/mol
• Exact Mass: 570.13
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CS(=O)(=O)COC[C@@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CO1
• InChI: InChI=1S/C27H27ClN4O6S/c1-39(34,35)16-36-14-20-8-7-17(13-37-20)32-27-24-22(12-29-26(24)30-15-31-27)25(33)21-10-9-19(11-23(21)28)38-18-5-3-2-4-6-18/h2-6,9-12,15,17,20H,7-8,13-14,16H2,1H3,(H2,29,30,31,32)/t17-,20+/m1/s1
• InChIKey: PZRPSUDUPSEYJJ-XLIONFOSSA-N
• XLogP: 4.61
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.06
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)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-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 164580600) is (2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)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-(methylsulfonylmethoxymethyl)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-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CS(=O)(=O)COC[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-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is PZRPSUDUPSEYJJ-XLIONFOSSA-N. The full InChI is InChI=1S/C27H27ClN4O6S/c1-39(34,35)16-36-14-20-8-7-17(13-37-20)32-27-24-22(12-29-26(24)30-15-31-27)25(33)21-10-9-19(11-23(21)28)38-18-5-3-2-4-6-18/h2-6,9-12,15,17,20H,7-8,13-14,16H2,1H3,(H2,29,30,31,32)/t17-,20+/m1/s1.

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

(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 571.06 g/mol, XLogP of 4.61, 10 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-(methylsulfonylmethoxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 164580600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).