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

C27H27ClN4O6 — CID 170391464

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

(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 170391464) has the molecular formula C27H27ClN4O6 and a molecular weight of 538.99 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 170391464
• Molecular Formula: C27H27ClN4O6
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.16
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3COC(CO)CC3OCCO)c12
• InChI: InChI=1S/C27H27ClN4O6/c28-21-10-17(38-16-4-2-1-3-5-16)6-7-19(21)25(35)20-12-29-26-24(20)27(31-15-30-26)32-22-14-37-18(13-34)11-23(22)36-9-8-33/h1-7,10,12,15,18,22-23,33-34H,8-9,11,13-14H2,(H2,29,30,31,32)
• InChIKey: KIQFPWISJSFZMP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 138.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 170391464) is (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

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

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3COC(CO)CC3OCCO)c12.

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

The InChIKey is KIQFPWISJSFZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6/c28-21-10-17(38-16-4-2-1-3-5-16)6-7-19(21)25(35)20-12-29-26-24(20)27(31-15-30-26)32-22-14-37-18(13-34)11-23(22)36-9-8-33/h1-7,10,12,15,18,22-23,33-34H,8-9,11,13-14H2,(H2,29,30,31,32).

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

(2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 538.99 g/mol, XLogP of 3.57, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[4-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 170391464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).