1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol

C95H135ClN18O13 — CID 159885299

IUPAC1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cc(OC)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1
InChIInChI=1S/2C24H35N5O3.C24H34N4O4.C23H31ClN4O3/c1-17-22(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;1-25-16-20(30)17-32-21-7-5-6-18(14-21)24-27-22(26-19-8-12-31-13-9-19)15-23(28-24)29-10-3-2-4-11-29;1-25-14-19(29)15-32-21-11-17(10-20(12-21)30-3)24-26-22(16-4-5-16)13-23(27-24)28(2)18-6-8-31-9-7-18;1-25-13-19(29)14-31-20-10-16(9-17(24)11-20)23-26-21(15-3-4-15)12-22(27-23)28(2)18-5-7-30-8-6-18/h6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-7,14-15,19-20,25,30H,2-4,8-13,16-17H2,1H3,(H,26,27,28);10-13,16,18-19,25,29H,4-9,14-15H2,1-3H3;9-12,15,18-19,25,29H,3-8,13-14H2,1-2H3/t19-,20?;;;/m0.../s1
InChIKeyNUBCYWXISRQHCS-FRAZKWJASA-N
MW1772.69 g/mol
LogP11.14
Rot. Bonds37

About 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol

1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol (PubChem CID 159885299) has the molecular formula C95H135ClN18O13 and a molecular weight of 1772.69 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
PubChem CID159885299
Molecular FormulaC95H135ClN18O13
Molecular Weight1772.69 g/mol
Exact Mass1771.01
IUPAC Name1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cc(OC)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1
InChIInChI=1S/2C24H35N5O3.C24H34N4O4.C23H31ClN4O3/c1-17-22(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;1-25-16-20(30)17-32-21-7-5-6-18(14-21)24-27-22(26-19-8-12-31-13-9-19)15-23(28-24)29-10-3-2-4-11-29;1-25-14-19(29)15-32-21-11-17(10-20(12-21)30-3)24-26-22(16-4-5-16)13-23(27-24)28(2)18-6-8-31-9-7-18;1-25-13-19(29)14-31-20-10-16(9-17(24)11-20)23-26-21(15-3-4-15)12-22(27-23)28(2)18-5-7-30-8-6-18/h6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-7,14-15,19-20,25,30H,2-4,8-13,16-17H2,1H3,(H,26,27,28);10-13,16,18-19,25,29H,4-9,14-15H2,1-3H3;9-12,15,18-19,25,29H,3-8,13-14H2,1-2H3/t19-,20?;;;/m0.../s1
InChIKeyNUBCYWXISRQHCS-FRAZKWJASA-N
XLogP11.14
TPSA352.25 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001772.69
LogP ≤ 511.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
1-[3-[4-[4-(2-methoxyethoxy)piperidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883915
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 144708191
ethane;1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 145048099
methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145047409
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883896
1-[3-[4-[cyclopropyl-[(3R)-oxolan-3-yl]amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881180
1-[3-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883846
1-(methylamino)-3-[3-[5-methyl-4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 118883638
1-[(2S)-4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 118883876
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881217

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol (CID 159885299) is 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cc(OC)cc(-c2nc(C3CC3)cc(N(C)C3CCOCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(N3CCCCC3)n2)c1.CNCC(O)COc1cccc(-c2nc(N[C@H]3CCOC3)c(C)c(N3CCCCC3)n2)c1.
What is the InChIKey of 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
The InChIKey is NUBCYWXISRQHCS-FRAZKWJASA-N. The full InChI is InChI=1S/2C24H35N5O3.C24H34N4O4.C23H31ClN4O3/c1-17-22(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;1-25-16-20(30)17-32-21-7-5-6-18(14-21)24-27-22(26-19-8-12-31-13-9-19)15-23(28-24)29-10-3-2-4-11-29;1-25-14-19(29)15-32-21-11-17(10-20(12-21)30-3)24-26-22(16-4-5-16)13-23(27-24)28(2)18-6-8-31-9-7-18;1-25-13-19(29)14-31-20-10-16(9-17(24)11-20)23-26-21(15-3-4-15)12-22(27-23)28(2)18-5-7-30-8-6-18/h6-8,13,19-20,25,30H,3-5,9-12,14-16H2,1-2H3,(H,26,27,28);5-7,14-15,19-20,25,30H,2-4,8-13,16-17H2,1H3,(H,26,27,28);10-13,16,18-19,25,29H,4-9,14-15H2,1-3H3;9-12,15,18-19,25,29H,3-8,13-14H2,1-2H3/t19-,20?;;;/m0.../s1.
What are the key properties of 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol?
1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol has a molecular weight of 1772.69 g/mol, XLogP of 11.14, 37 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]-5-methoxyphenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3S)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[4-(oxan-4-ylamino)-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159885299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).