acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate

C45H54N8O10 — CID 161047385

About acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate

acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate (PubChem CID 161047385) has the molecular formula C45H54N8O10 and a molecular weight of 866.97 g/mol. Its IUPAC name is acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate.

Molecular Properties

• Compound Name: acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
• PubChem CID: 161047385
• Molecular Formula: C45H54N8O10
• Molecular Weight: 866.97 g/mol
• Exact Mass: 866.40
• IUPAC Name: acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
• SMILES: CC(=O)O.COC(C)=O.Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/2C20H22N4O3.C3H6O2.C2H4O2/c2*1-12-4-2-3-5-15(12)18(26)16-8-21-19-17(16)20(23-11-22-19)24-13-6-7-14(9-25)27-10-13;1-3(4)5-2;1-2(3)4/h2*2-5,8,11,13-14,25H,6-7,9-10H2,1H3,(H2,21,22,23,24);1-2H3;1H3,(H,3,4)/t2*13-,14+;;/m11../s1
• InChIKey: JMAQHAMATGPUDH-IILCLJTJSA-N
• XLogP: 5.17
• TPSA: 263.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	866.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate?

The IUPAC name of acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate (CID 161047385) is acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate.

What is the SMILES notation for acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate?

The canonical SMILES for acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate is CC(=O)O.COC(C)=O.Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.Cc1ccccc1C(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.

What is the InChIKey of acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate?

The InChIKey is JMAQHAMATGPUDH-IILCLJTJSA-N. The full InChI is InChI=1S/2C20H22N4O3.C3H6O2.C2H4O2/c2*1-12-4-2-3-5-15(12)18(26)16-8-21-19-17(16)20(23-11-22-19)24-13-6-7-14(9-25)27-10-13;1-3(4)5-2;1-2(3)4/h2*2-5,8,11,13-14,25H,6-7,9-10H2,1H3,(H2,21,22,23,24);1-2H3;1H3,(H,3,4)/t2*13-,14+;;/m11../s1.

What are the key properties of acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate?

acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate has a molecular weight of 866.97 g/mol, XLogP of 5.17, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate is sourced from PubChem (CID 161047385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).