1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride

C94H93Cl2N15O10 — CID 158712428

About 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride

1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride (PubChem CID 158712428) has the molecular formula C94H93Cl2N15O10 and a molecular weight of 1663.78 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride
• PubChem CID: 158712428
• Molecular Formula: C94H93Cl2N15O10
• Molecular Weight: 1663.78 g/mol
• Exact Mass: 1661.66
• IUPAC Name: 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride
• SMILES: CC(=O)c1cccc(O)c1.CC(=O)c1cccc(OCc2ccccc2)c1.Cl.Cl.Oc1cccc(-c2cc(Nc3cccnc3)nc(N3CCOCC3)n2)c1.c1ccc(COc2cccc(-c3cc(Nc4cccnc4)nc(N4CCOCC4)n3)c2)cc1.c1ccc(COc2cccc(-c3cc(Nc4cccnc4)nc(N4CCOCC4)n3)c2)cc1
• InChI: InChI=1S/2C26H25N5O2.C19H19N5O2.C15H14O2.C8H8O2.2ClH/c2*1-2-6-20(7-3-1)19-33-23-10-4-8-21(16-23)24-17-25(28-22-9-5-11-27-18-22)30-26(29-24)31-12-14-32-15-13-31;25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24;1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13;1-6(9)7-3-2-4-8(10)5-7;;/h2*1-11,16-18H,12-15,19H2,(H,28,29,30);1-6,11-13,25H,7-10H2,(H,21,22,23);2-10H,11H2,1H3;2-5,10H,1H3;2*1H
• InChIKey: GAUUDVXRENHTGZ-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 291.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.78
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride?

The IUPAC name of 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride (CID 158712428) is 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride.

What is the SMILES notation for 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride?

The canonical SMILES for 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride is CC(=O)c1cccc(O)c1.CC(=O)c1cccc(OCc2ccccc2)c1.Cl.Cl.Oc1cccc(-c2cc(Nc3cccnc3)nc(N3CCOCC3)n2)c1.c1ccc(COc2cccc(-c3cc(Nc4cccnc4)nc(N4CCOCC4)n3)c2)cc1.c1ccc(COc2cccc(-c3cc(Nc4cccnc4)nc(N4CCOCC4)n3)c2)cc1.

What is the InChIKey of 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride?

The InChIKey is GAUUDVXRENHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N5O2.C19H19N5O2.C15H14O2.C8H8O2.2ClH/c2*1-2-6-20(7-3-1)19-33-23-10-4-8-21(16-23)24-17-25(28-22-9-5-11-27-18-22)30-26(29-24)31-12-14-32-15-13-31;25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24;1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13;1-6(9)7-3-2-4-8(10)5-7;;/h2*1-11,16-18H,12-15,19H2,(H,28,29,30);1-6,11-13,25H,7-10H2,(H,21,22,23);2-10H,11H2,1H3;2-5,10H,1H3;2*1H.

What are the key properties of 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride?

1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride has a molecular weight of 1663.78 g/mol, XLogP of 18.13, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxyphenyl)ethanone;bis(2-morpholin-4-yl-6-(3-phenylmethoxyphenyl)-N-pyridin-3-ylpyrimidin-4-amine);3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol;1-(3-phenylmethoxyphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 158712428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).