[2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C28H25ClN4O5 — CID 164580521

About [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 164580521) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 164580521
• Molecular Formula: C28H25ClN4O5
• Molecular Weight: 532.98 g/mol
• Exact Mass: 532.15
• IUPAC Name: [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: Cc1ccc2ccoc2c1Oc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1
• InChI: InChI=1S/C28H25ClN4O5/c1-15-2-3-16-8-9-36-26(16)25(15)38-18-6-7-20(22(29)10-18)24(35)21-11-30-27-23(21)28(32-14-31-27)33-17-4-5-19(12-34)37-13-17/h2-3,6-11,14,17,19,34H,4-5,12-13H2,1H3,(H2,30,31,32,33)/t17-,19+/m1/s1
• InChIKey: SMZWJNPZUUVHOY-MJGOQNOKSA-N
• XLogP: 5.64
• TPSA: 122.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 164580521) is [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is Cc1ccc2ccoc2c1Oc1ccc(C(=O)c2c[nH]c3ncnc(N[C@@H]4CC[C@@H](CO)OC4)c23)c(Cl)c1.

What is the InChIKey of [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is SMZWJNPZUUVHOY-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H25ClN4O5/c1-15-2-3-16-8-9-36-26(16)25(15)38-18-6-7-20(22(29)10-18)24(35)21-11-30-27-23(21)28(32-14-31-27)33-17-4-5-19(12-34)37-13-17/h2-3,6-11,14,17,19,34H,4-5,12-13H2,1H3,(H2,30,31,32,33)/t17-,19+/m1/s1.

What are the key properties of [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 532.98 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(6-methyl-1-benzofuran-7-yl)oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 164580521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).