1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol

C117H171N21O10 — CID 158411172

IUPAC1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CCc1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C3CC3)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(N(C)C)n2)c1
InChIInChI=1S/C24H34N4O2.C24H36N4O2.C24H34N4O2.C23H34N4O2.C22H33N5O2/c1-25-15-20(29)16-30-21-10-6-7-18(13-21)22-14-23(27-24(26-22)17-11-12-17)28(2)19-8-4-3-5-9-19;2*1-17(2)24-26-22(14-23(27-24)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-4-22-25-21(14-23(26-22)27(3)18-10-6-5-7-11-18)17-9-8-12-20(13-17)29-16-19(28)15-24-2;1-23-14-18(28)15-29-19-11-7-8-16(12-19)20-13-21(26-22(25-20)27(2)3)24-17-9-5-4-6-10-17/h6-7,10,13-14,17,19-20,25,29H,3-5,8-9,11-12,15-16H2,1-2H3;8-9,12-14,17,19-20,25,29H,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;8-9,12-14,18-19,24,28H,4-7,10-11,15-16H2,1-3H3;7-8,11-13,17-18,23,28H,4-6,9-10,14-15H2,1-3H3,(H,24,25,26)
InChIKeyGZIGBCPFOSBCIX-UHFFFAOYSA-N
MW2031.79 g/mol
LogP18.00
Rot. Bonds45

About 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 158411172) has the molecular formula C117H171N21O10 and a molecular weight of 2031.79 g/mol. Its IUPAC name is 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID158411172
Molecular FormulaC117H171N21O10
Molecular Weight2031.79 g/mol
Exact Mass2030.35
IUPAC Name1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESC=C(C)c1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CCc1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C3CC3)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(N(C)C)n2)c1
InChIInChI=1S/C24H34N4O2.C24H36N4O2.C24H34N4O2.C23H34N4O2.C22H33N5O2/c1-25-15-20(29)16-30-21-10-6-7-18(13-21)22-14-23(27-24(26-22)17-11-12-17)28(2)19-8-4-3-5-9-19;2*1-17(2)24-26-22(14-23(27-24)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-4-22-25-21(14-23(26-22)27(3)18-10-6-5-7-11-18)17-9-8-12-20(13-17)29-16-19(28)15-24-2;1-23-14-18(28)15-29-19-11-7-8-16(12-19)20-13-21(26-22(25-20)27(2)3)24-17-9-5-4-6-10-17/h6-7,10,13-14,17,19-20,25,29H,3-5,8-9,11-12,15-16H2,1-2H3;8-9,12-14,17,19-20,25,29H,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;8-9,12-14,18-19,24,28H,4-7,10-11,15-16H2,1-3H3;7-8,11-13,17-18,23,28H,4-6,9-10,14-15H2,1-3H3,(H,24,25,26)
InChIKeyGZIGBCPFOSBCIX-UHFFFAOYSA-N
XLogP18.00
TPSA364.58 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds45
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002031.79
LogP ≤ 518.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Analyze 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Related Compounds

US10633389, Example 7-1
CID 85471500
US10633389, Example 10-1
CID 85471637
US10633389, Example 11-1
CID 85471638
US10633389, Example 13-1
CID 85471640
US10633389, Example 19-1
CID 85471766
US10633389, Example 21-1
CID 85471768
US10633389, Example 25-1
CID 85471896
US10633389, Example 27-1
CID 85471898
US10633389, Example 32-1
CID 85472027
US10633389, Example 36-1
CID 85472160
US10633389, Example 38-1
CID 85472162
US10633389, Example 40-1
CID 85472297

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 158411172) is 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is C=C(C)c1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CCc1nc(-c2cccc(OCC(O)CNC)c2)cc(N(C)C2CCCCC2)n1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C(C)C)n2)c1.CNCC(O)COc1cccc(-c2cc(N(C)C3CCCCC3)nc(C3CC3)n2)c1.CNCC(O)COc1cccc(-c2cc(NC3CCCCC3)nc(N(C)C)n2)c1.
What is the InChIKey of 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GZIGBCPFOSBCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.C24H36N4O2.C24H34N4O2.C23H34N4O2.C22H33N5O2/c1-25-15-20(29)16-30-21-10-6-7-18(13-21)22-14-23(27-24(26-22)17-11-12-17)28(2)19-8-4-3-5-9-19;2*1-17(2)24-26-22(14-23(27-24)28(4)19-10-6-5-7-11-19)18-9-8-12-21(13-18)30-16-20(29)15-25-3;1-4-22-25-21(14-23(26-22)27(3)18-10-6-5-7-11-18)17-9-8-12-20(13-17)29-16-19(28)15-24-2;1-23-14-18(28)15-29-19-11-7-8-16(12-19)20-13-21(26-22(25-20)27(2)3)24-17-9-5-4-6-10-17/h6-7,10,13-14,17,19-20,25,29H,3-5,8-9,11-12,15-16H2,1-2H3;8-9,12-14,17,19-20,25,29H,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;8-9,12-14,18-19,24,28H,4-7,10-11,15-16H2,1-3H3;7-8,11-13,17-18,23,28H,4-6,9-10,14-15H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 2031.79 g/mol, XLogP of 18.00, 45 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(cyclohexylamino)-2-(dimethylamino)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-cyclopropylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-ethylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-propan-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-prop-1-en-2-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 158411172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).