1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C116H168N22O12 — CID 159315572

IUPAC1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCCCC2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CC3)cc(NC3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCCCC3)n2)c1.NCC(O)COc1cccc(-c2nc(N3CCCCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C24H36N4O2.C24H34N4O2.C23H35N5O2.C23H32N4O3.C22H31N5O3/c2*1-17(2)22-14-23(28(4)19-10-6-5-7-11-19)27-24(26-22)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-24-15-19(29)16-30-20-12-8-9-17(13-20)23-25-21(27(2)3)14-22(26-23)28(4)18-10-6-5-7-11-18;1-24-14-20(28)15-30-21-4-2-3-17(12-21)23-26-19(11-16-5-6-16)13-22(27-23)25-18-7-9-29-10-8-18;23-15-18(28)16-30-19-6-4-5-17(13-19)22-24-20(26-7-2-1-3-8-26)14-21(25-22)27-9-11-29-12-10-27/h8-9,12-14,17,19-20,25,29H,5-7,10-11,15-16H2,1-4H3;8-9,12-14,19-20,25,29H,1,5-7,10-11,15-16H2,2-4H3;8-9,12-14,18-19,24,29H,5-7,10-11,15-16H2,1-4H3;2-4,12-13,16,18,20,24,28H,5-11,14-15H2,1H3,(H,25,26,27);4-6,13-14,18,28H,1-3,7-12,15-16,23H2
InChIKeyLDCAZAIGMZVGTQ-UHFFFAOYSA-N
MW2062.76 g/mol
LogP15.15
Rot. Bonds44

About 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 159315572) has the molecular formula C116H168N22O12 and a molecular weight of 2062.76 g/mol. Its IUPAC name is 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID159315572
Molecular FormulaC116H168N22O12
Molecular Weight2062.76 g/mol
Exact Mass2061.32
IUPAC Name1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1cc(N(C)C2CCCCC2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CC3)cc(NC3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCCCC3)n2)c1.NCC(O)COc1cccc(-c2nc(N3CCCCC3)cc(N3CCOCC3)n2)c1
InChIInChI=1S/C24H36N4O2.C24H34N4O2.C23H35N5O2.C23H32N4O3.C22H31N5O3/c2*1-17(2)22-14-23(28(4)19-10-6-5-7-11-19)27-24(26-22)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-24-15-19(29)16-30-20-12-8-9-17(13-20)23-25-21(27(2)3)14-22(26-23)28(4)18-10-6-5-7-11-18;1-24-14-20(28)15-30-21-4-2-3-17(12-21)23-26-19(11-16-5-6-16)13-22(27-23)25-18-7-9-29-10-8-18;23-15-18(28)16-30-19-6-4-5-17(13-19)22-24-20(26-7-2-1-3-8-26)14-21(25-22)27-9-11-29-12-10-27/h8-9,12-14,17,19-20,25,29H,5-7,10-11,15-16H2,1-4H3;8-9,12-14,19-20,25,29H,1,5-7,10-11,15-16H2,2-4H3;8-9,12-14,18-19,24,29H,5-7,10-11,15-16H2,1-4H3;2-4,12-13,16,18,20,24,28H,5-11,14-15H2,1H3,(H,25,26,27);4-6,13-14,18,28H,1-3,7-12,15-16,23H2
InChIKeyLDCAZAIGMZVGTQ-UHFFFAOYSA-N
XLogP15.15
TPSA400.27 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds44
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002062.76
LogP ≤ 515.15
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 500-1a
CID 118881208
US10633389, Example 578-1a
CID 118881281
US10633389, Example 596-1a
CID 118881298
US10633389, Example 7-1
CID 85471500
US10633389, Example 10-1
CID 85471637
US10633389, Example 11-1
CID 85471638
US10633389, Example 12-1
CID 85471639
US10633389, Example 13-1
CID 85471640
US10633389, Example 14-1
CID 85471641
US10633389, Example 15-1
CID 85471642
US10633389, Example 19-1
CID 85471766
US10633389, Example 21-1
CID 85471768

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 159315572) is 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is C=C(C)c1cc(N(C)C2CCCCC2)nc(-c2cccc(OCC(O)CNC)c2)n1.CNCC(O)COc1cccc(-c2nc(C(C)C)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(CC3CC3)cc(NC3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C)cc(N(C)C3CCCCC3)n2)c1.NCC(O)COc1cccc(-c2nc(N3CCCCC3)cc(N3CCOCC3)n2)c1.
What is the InChIKey of 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LDCAZAIGMZVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2.C24H34N4O2.C23H35N5O2.C23H32N4O3.C22H31N5O3/c2*1-17(2)22-14-23(28(4)19-10-6-5-7-11-19)27-24(26-22)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-24-15-19(29)16-30-20-12-8-9-17(13-20)23-25-21(27(2)3)14-22(26-23)28(4)18-10-6-5-7-11-18;1-24-14-20(28)15-30-21-4-2-3-17(12-21)23-26-19(11-16-5-6-16)13-22(27-23)25-18-7-9-29-10-8-18;23-15-18(28)16-30-19-6-4-5-17(13-19)22-24-20(26-7-2-1-3-8-26)14-21(25-22)27-9-11-29-12-10-27/h8-9,12-14,17,19-20,25,29H,5-7,10-11,15-16H2,1-4H3;8-9,12-14,19-20,25,29H,1,5-7,10-11,15-16H2,2-4H3;8-9,12-14,18-19,24,29H,5-7,10-11,15-16H2,1-4H3;2-4,12-13,16,18,20,24,28H,5-11,14-15H2,1H3,(H,25,26,27);4-6,13-14,18,28H,1-3,7-12,15-16,23H2.
What are the key properties of 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 2062.76 g/mol, XLogP of 15.15, 44 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(dimethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-prop-1-en-2-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(cyclopropylmethyl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 159315572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).