1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol

C117H165N23O13 — CID 159604849

IUPAC1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(C3CCCCC3)nc(N[C@H]3CCOC3)n2)c1.CNCC(O)COc1cccc(-c2cc(CC3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(N(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(NC(C)C)n2)c1.NCC(O)COc1cccc(-c2cc(N3CCCCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H32N4O2.C24H34N4O3.C23H35N5O2.C22H31N5O3.C22H33N5O3/c1-27-17-23(31)18-32-24-9-5-8-21(15-24)25-16-22(14-19-6-3-2-4-7-19)29-26(30-25)20-10-12-28-13-11-20;1-25-14-20(29)16-31-21-9-5-8-18(12-21)23-13-22(17-6-3-2-4-7-17)27-24(28-23)26-19-10-11-30-15-19;1-16(2)25-23-27-21(13-22(28-23)26-18-9-5-4-6-10-18)17-8-7-11-20(12-17)30-15-19(29)14-24-3;23-15-18(28)16-30-19-6-4-5-17(13-19)20-14-21(26-7-2-1-3-8-26)25-22(24-20)27-9-11-29-12-10-27;1-23-14-18(28)15-30-19-7-5-6-16(12-19)20-13-21(25-22(24-20)26(2)3)27(4)17-8-10-29-11-9-17/h5,8-13,15-16,19,23,27,31H,2-4,6-7,14,17-18H2,1H3;5,8-9,12-13,17,19-20,25,29H,2-4,6-7,10-11,14-16H2,1H3,(H,26,27,28);7-8,11-13,16,18-19,24,29H,4-6,9-10,14-15H2,1-3H3,(H2,25,26,27,28);4-6,13-14,18,28H,1-3,7-12,15-16,23H2;5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3/t;19-,20?;;;/m.0.../s1
InChIKeyMLYIMCHFADRQKL-KZYZOHMISA-N
MW2101.75 g/mol
LogP14.76
Rot. Bonds44

About 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol

1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159604849) has the molecular formula C117H165N23O13 and a molecular weight of 2101.75 g/mol. Its IUPAC name is 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID159604849
Molecular FormulaC117H165N23O13
Molecular Weight2101.75 g/mol
Exact Mass2100.30
IUPAC Name1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(C3CCCCC3)nc(N[C@H]3CCOC3)n2)c1.CNCC(O)COc1cccc(-c2cc(CC3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(N(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(NC(C)C)n2)c1.NCC(O)COc1cccc(-c2cc(N3CCCCC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C26H32N4O2.C24H34N4O3.C23H35N5O2.C22H31N5O3.C22H33N5O3/c1-27-17-23(31)18-32-24-9-5-8-21(15-24)25-16-22(14-19-6-3-2-4-7-19)29-26(30-25)20-10-12-28-13-11-20;1-25-14-20(29)16-31-21-9-5-8-18(12-21)23-13-22(17-6-3-2-4-7-17)27-24(28-23)26-19-10-11-30-15-19;1-16(2)25-23-27-21(13-22(28-23)26-18-9-5-4-6-10-18)17-8-7-11-20(12-17)30-15-19(29)14-24-3;23-15-18(28)16-30-19-6-4-5-17(13-19)20-14-21(26-7-2-1-3-8-26)25-22(24-20)27-9-11-29-12-10-27;1-23-14-18(28)15-30-19-7-5-6-16(12-19)20-13-21(25-22(24-20)26(2)3)27(4)17-8-10-29-11-9-17/h5,8-13,15-16,19,23,27,31H,2-4,6-7,14,17-18H2,1H3;5,8-9,12-13,17,19-20,25,29H,2-4,6-7,10-11,14-16H2,1H3,(H,26,27,28);7-8,11-13,16,18-19,24,29H,4-6,9-10,14-15H2,1-3H3,(H2,25,26,27,28);4-6,13-14,18,28H,1-3,7-12,15-16,23H2;5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3/t;19-,20?;;;/m.0.../s1
InChIKeyMLYIMCHFADRQKL-KZYZOHMISA-N
XLogP14.76
TPSA439.97 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds44
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.75
LogP ≤ 514.76
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Analyze 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 54-1
CID 85472562
US10633389, Example 67-1
CID 85472932
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol
CID 90335457
US10633389, Example 613-1a
CID 118881317
US10633389, Example 654-1a
CID 118881346
US10633389, Example 636-1a
CID 118883037
US10633389, Example 348-1a
CID 118883625
(9S,9''S)-9,9''-((2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy))bis(10,11-dihydro-6'-methoxycinchonan)
CID 10306453
Hydroquinine 2,5-diphenyl-4,6-pyrimidinediyl diether
CID 11083476
US10633389, Example 626-1a
CID 118883918
US10633389, Example 18-1
CID 85471765
US10633389, Example 30-1
CID 85472025

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 159604849) is 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(C3CCCCC3)nc(N[C@H]3CCOC3)n2)c1.CNCC(O)COc1cccc(-c2cc(CC3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(N(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(NC(C)C)n2)c1.NCC(O)COc1cccc(-c2cc(N3CCCCC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MLYIMCHFADRQKL-KZYZOHMISA-N. The full InChI is InChI=1S/C26H32N4O2.C24H34N4O3.C23H35N5O2.C22H31N5O3.C22H33N5O3/c1-27-17-23(31)18-32-24-9-5-8-21(15-24)25-16-22(14-19-6-3-2-4-7-19)29-26(30-25)20-10-12-28-13-11-20;1-25-14-20(29)16-31-21-9-5-8-18(12-21)23-13-22(17-6-3-2-4-7-17)27-24(28-23)26-19-10-11-30-15-19;1-16(2)25-23-27-21(13-22(28-23)26-18-9-5-4-6-10-18)17-8-7-11-20(12-17)30-15-19(29)14-24-3;23-15-18(28)16-30-19-6-4-5-17(13-19)20-14-21(26-7-2-1-3-8-26)25-22(24-20)27-9-11-29-12-10-27;1-23-14-18(28)15-30-19-7-5-6-16(12-19)20-13-21(25-22(24-20)26(2)3)27(4)17-8-10-29-11-9-17/h5,8-13,15-16,19,23,27,31H,2-4,6-7,14,17-18H2,1H3;5,8-9,12-13,17,19-20,25,29H,2-4,6-7,10-11,14-16H2,1H3,(H,26,27,28);7-8,11-13,16,18-19,24,29H,4-6,9-10,14-15H2,1-3H3,(H2,25,26,27,28);4-6,13-14,18,28H,1-3,7-12,15-16,23H2;5-7,12-13,17-18,23,28H,8-11,14-15H2,1-4H3/t;19-,20?;;;/m.0.../s1.
What are the key properties of 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 2101.75 g/mol, XLogP of 14.76, 44 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(2-morpholin-4-yl-6-piperidin-1-ylpyrimidin-4-yl)phenoxy]propan-2-ol;1-[3-[6-(cyclohexylamino)-2-(propan-2-ylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-(cyclohexylmethyl)-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-cyclohexyl-2-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[2-(dimethylamino)-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 159604849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).