1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C134H191N27O14 — CID 161025604

IUPAC1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(-n3cccn3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCC[C@H](O)C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3C[C@@H]4CCCN(C(C)=O)[C@@H]4C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)cc(N(C)C3CCCCC3)n2)c1
InChIInChI=1S/C30H44N6O3.C27H35N5O3.C27H41N5O3.C26H39N5O3.C24H32N6O2/c1-21(37)36-14-8-10-23-18-35(19-27(23)36)29-16-28(34(3)24-11-5-4-6-12-24)32-30(33-29)22-9-7-13-26(15-22)39-20-25(38)17-31-2;1-28-17-22(33)18-35-23-11-7-8-20(14-23)27-30-24(19-12-13-29-26(15-19)34-3)16-25(31-27)32(2)21-9-5-4-6-10-21;1-28-18-23(33)19-35-24-10-6-7-21(15-24)27-30-25(29-17-20-11-13-34-14-12-20)16-26(31-27)32(2)22-8-4-3-5-9-22;1-27-16-22(33)18-34-23-12-6-8-19(14-23)26-28-24(30(2)20-9-4-3-5-10-20)15-25(29-26)31-13-7-11-21(32)17-31;1-25-16-20(31)17-32-21-11-6-8-18(14-21)24-27-22(29(2)19-9-4-3-5-10-19)15-23(28-24)30-13-7-12-26-30/h7,9,13,15-16,23-25,27,31,38H,4-6,8,10-12,14,17-20H2,1-3H3;7-8,11-16,21-22,28,33H,4-6,9-10,17-18H2,1-3H3;6-7,10,15-16,20,22-23,28,33H,3-5,8-9,11-14,17-19H2,1-2H3,(H,29,30,31);6,8,12,14-15,20-22,27,32-33H,3-5,7,9-11,13,16-18H2,1-2H3;6-8,11-15,19-20,25,31H,3-5,9-10,16-17H2,1-2H3/t23-,25?,27+;;;21-,22?;/m0..0./s1
InChIKeyTYXXITAFWJOFSF-RCYNPKKRSA-N
MW2404.18 g/mol
LogP16.86
Rot. Bonds48

About 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 161025604) has the molecular formula C134H191N27O14 and a molecular weight of 2404.18 g/mol. Its IUPAC name is 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID161025604
Molecular FormulaC134H191N27O14
Molecular Weight2404.18 g/mol
Exact Mass2402.51
IUPAC Name1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(-n3cccn3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCC[C@H](O)C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3C[C@@H]4CCCN(C(C)=O)[C@@H]4C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)cc(N(C)C3CCCCC3)n2)c1
InChIInChI=1S/C30H44N6O3.C27H35N5O3.C27H41N5O3.C26H39N5O3.C24H32N6O2/c1-21(37)36-14-8-10-23-18-35(19-27(23)36)29-16-28(34(3)24-11-5-4-6-12-24)32-30(33-29)22-9-7-13-26(15-22)39-20-25(38)17-31-2;1-28-17-22(33)18-35-23-11-7-8-20(14-23)27-30-24(19-12-13-29-26(15-19)34-3)16-25(31-27)32(2)21-9-5-4-6-10-21;1-28-18-23(33)19-35-24-10-6-7-21(15-24)27-30-25(29-17-20-11-13-34-14-12-20)16-26(31-27)32(2)22-8-4-3-5-9-22;1-27-16-22(33)18-34-23-12-6-8-19(14-23)26-28-24(30(2)20-9-4-3-5-10-20)15-25(29-26)31-13-7-11-21(32)17-31;1-25-16-20(31)17-32-21-11-6-8-18(14-21)24-27-22(29(2)19-9-4-3-5-10-19)15-23(28-24)30-13-7-12-26-30/h7,9,13,15-16,23-25,27,31,38H,4-6,8,10-12,14,17-20H2,1-3H3;7-8,11-16,21-22,28,33H,4-6,9-10,17-18H2,1-3H3;6-7,10,15-16,20,22-23,28,33H,3-5,8-9,11-14,17-19H2,1-2H3,(H,29,30,31);6,8,12,14-15,20-22,27,32-33H,3-5,7,9-11,13,16-18H2,1-2H3;6-8,11-15,19-20,25,31H,3-5,9-10,16-17H2,1-2H3/t23-,25?,27+;;;21-,22?;/m0..0./s1
InChIKeyTYXXITAFWJOFSF-RCYNPKKRSA-N
XLogP16.86
TPSA460.77 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002404.18
LogP ≤ 516.86
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Analyze 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

US10633389, Example 482-1a
CID 118881191
US10633389, Example 514-1a
CID 118881225
US10633389, Example 536-1a
CID 118881249
US10633389, Example 564-1a
CID 118881279
US10759793, Example 98
CID 124125822
US10633389, Example 635-1a
CID 118883923
1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
CID 118140516
(2R)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxybutan-1-one
CID 118140518
1-[3-[[6-[4-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxybutan-1-one
CID 118140520
(2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxybutan-1-one
CID 118140558
(2S)-1-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxypropan-1-one
CID 118140592
1-[(3R)-3-[[5-fluoro-6-[4-[[4-[2-(methylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-2-hydroxyethanone
CID 118140594

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 161025604) is 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3ccnc(OC)c3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N(C)C3CCCCC3)cc(-n3cccn3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3CCC[C@H](O)C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N3C[C@@H]4CCCN(C(C)=O)[C@@H]4C3)cc(N(C)C3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NCC3CCOCC3)cc(N(C)C3CCCCC3)n2)c1.
What is the InChIKey of 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is TYXXITAFWJOFSF-RCYNPKKRSA-N. The full InChI is InChI=1S/C30H44N6O3.C27H35N5O3.C27H41N5O3.C26H39N5O3.C24H32N6O2/c1-21(37)36-14-8-10-23-18-35(19-27(23)36)29-16-28(34(3)24-11-5-4-6-12-24)32-30(33-29)22-9-7-13-26(15-22)39-20-25(38)17-31-2;1-28-17-22(33)18-35-23-11-7-8-20(14-23)27-30-24(19-12-13-29-26(15-19)34-3)16-25(31-27)32(2)21-9-5-4-6-10-21;1-28-18-23(33)19-35-24-10-6-7-21(15-24)27-30-25(29-17-20-11-13-34-14-12-20)16-26(31-27)32(2)22-8-4-3-5-9-22;1-27-16-22(33)18-34-23-12-6-8-19(14-23)26-28-24(30(2)20-9-4-3-5-10-20)15-25(29-26)31-13-7-11-21(32)17-31;1-25-16-20(31)17-32-21-11-6-8-18(14-21)24-27-22(29(2)19-9-4-3-5-10-19)15-23(28-24)30-13-7-12-26-30/h7,9,13,15-16,23-25,27,31,38H,4-6,8,10-12,14,17-20H2,1-3H3;7-8,11-16,21-22,28,33H,4-6,9-10,17-18H2,1-3H3;6-7,10,15-16,20,22-23,28,33H,3-5,8-9,11-14,17-19H2,1-2H3,(H,29,30,31);6,8,12,14-15,20-22,27,32-33H,3-5,7,9-11,13,16-18H2,1-2H3;6-8,11-15,19-20,25,31H,3-5,9-10,16-17H2,1-2H3/t23-,25?,27+;;;21-,22?;/m0..0./s1.
What are the key properties of 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 2404.18 g/mol, XLogP of 16.86, 48 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-6-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;(3S)-1-[6-[cyclohexyl(methyl)amino]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperidin-3-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(2-methoxy-4-pyridinyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-(oxan-4-ylmethylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-[cyclohexyl(methyl)amino]-6-pyrazol-1-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 161025604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).