1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C96H128N18O10 — CID 157439611

IUPAC1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nccc(NC3CCCCC3)n2)c1
InChIInChI=1S/C26H33N5O2.C26H32N4O3.C24H35N5O3.C20H28N4O2/c1-27-17-22(32)18-33-23-10-6-7-20(15-23)24-16-25(31(2)21-8-4-3-5-9-21)30-26(29-24)19-11-13-28-14-12-19;1-27-17-22(31)18-33-23-10-6-9-20(15-23)26-28-24(19-7-4-3-5-8-19)16-25(29-26)30(2)21-11-13-32-14-12-21;1-17-22(26-19-9-12-31-15-19)27-23(28-24(17)29-10-4-3-5-11-29)18-7-6-8-21(13-18)32-16-20(30)14-25-2;1-21-13-17(25)14-26-18-9-5-6-15(12-18)20-22-11-10-19(24-20)23-16-7-3-2-4-8-16/h6-7,10-16,21-22,27,32H,3-5,8-9,17-18H2,1-2H3;3-10,15-16,21-22,27,31H,11-14,17-18H2,1-2H3;6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-6,9-12,16-17,21,25H,2-4,7-8,13-14H2,1H3,(H,22,23,24)/t;;19-,20?;/m..1./s1
InChIKeyBRMYHSJWPMDUKQ-BBVMEPARSA-N
MW1694.20 g/mol
LogP12.77
Rot. Bonds35

About 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 157439611) has the molecular formula C96H128N18O10 and a molecular weight of 1694.20 g/mol. Its IUPAC name is 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID157439611
Molecular FormulaC96H128N18O10
Molecular Weight1694.20 g/mol
Exact Mass1693.01
IUPAC Name1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nccc(NC3CCCCC3)n2)c1
InChIInChI=1S/C26H33N5O2.C26H32N4O3.C24H35N5O3.C20H28N4O2/c1-27-17-22(32)18-33-23-10-6-7-20(15-23)24-16-25(31(2)21-8-4-3-5-9-21)30-26(29-24)19-11-13-28-14-12-19;1-27-17-22(31)18-33-23-10-6-9-20(15-23)26-28-24(19-7-4-3-5-8-19)16-25(29-26)30(2)21-11-13-32-14-12-21;1-17-22(26-19-9-12-31-15-19)27-23(28-24(17)29-10-4-3-5-11-29)18-7-6-8-21(13-18)32-16-20(30)14-25-2;1-21-13-17(25)14-26-18-9-5-6-15(12-18)20-22-11-10-19(24-20)23-16-7-3-2-4-8-16/h6-7,10-16,21-22,27,32H,3-5,8-9,17-18H2,1-2H3;3-10,15-16,21-22,27,31H,11-14,17-18H2,1-2H3;6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-6,9-12,16-17,21,25H,2-4,7-8,13-14H2,1H3,(H,22,23,24)/t;;19-,20?;/m..1./s1
InChIKeyBRMYHSJWPMDUKQ-BBVMEPARSA-N
XLogP12.77
TPSA334.21 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001694.20
LogP ≤ 512.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Analyze 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]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
US10633389, Example 626-1a
CID 118883918
US10633389, Example 18-1
CID 85471765
US10633389, Example 30-1
CID 85472025
US10633389, Example 32-1
CID 85472027
US10633389, Example 39-1
CID 85472163

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 157439611) is 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(-c3ccncc3)n2)c1.CNCC(O)COc1cccc(-c2nc(-c3ccccc3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nccc(NC3CCCCC3)n2)c1.
What is the InChIKey of 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is BRMYHSJWPMDUKQ-BBVMEPARSA-N. The full InChI is InChI=1S/C26H33N5O2.C26H32N4O3.C24H35N5O3.C20H28N4O2/c1-27-17-22(32)18-33-23-10-6-7-20(15-23)24-16-25(31(2)21-8-4-3-5-9-21)30-26(29-24)19-11-13-28-14-12-19;1-27-17-22(31)18-33-23-10-6-9-20(15-23)26-28-24(19-7-4-3-5-8-19)16-25(29-26)30(2)21-11-13-32-14-12-21;1-17-22(26-19-9-12-31-15-19)27-23(28-24(17)29-10-4-3-5-11-29)18-7-6-8-21(13-18)32-16-20(30)14-25-2;1-21-13-17(25)14-26-18-9-5-6-15(12-18)20-22-11-10-19(24-20)23-16-7-3-2-4-8-16/h6-7,10-16,21-22,27,32H,3-5,8-9,17-18H2,1-2H3;3-10,15-16,21-22,27,31H,11-14,17-18H2,1-2H3;6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-6,9-12,16-17,21,25H,2-4,7-8,13-14H2,1H3,(H,22,23,24)/t;;19-,20?;/m..1./s1.
What are the key properties of 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 1694.20 g/mol, XLogP of 12.77, 35 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 157439611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).