1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane

C53H73Cl2N11O8 — CID 145047961

IUPAC1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILESCC.CNCC(O)COc1cc(NC)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1ccc(Cl)c(-c2nc(NC3(C)CCOCC3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H36N6O4.C25H31Cl2N5O4.C2H6/c1-15-24(23-16(2)32-36-17(23)3)30-26(31-25(15)29-19-6-8-34-9-7-19)18-10-20(28-5)12-22(11-18)35-14-21(33)13-27-4;1-14-20(15(2)36-32-14)22-21(27)24(31-25(3)7-9-34-10-8-25)30-23(29-22)18-11-17(5-6-19(18)26)35-13-16(33)12-28-4;1-2/h10-12,19,21,27-28,33H,6-9,13-14H2,1-5H3,(H,29,30,31);5-6,11,16,28,33H,7-10,12-13H2,1-4H3,(H,29,30,31);1-2H3
InChIKeyVLVCWAVHYKTNER-UHFFFAOYSA-N
MW1063.14 g/mol
LogP9.00
Rot. Bonds19

About 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane

1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 145047961) has the molecular formula C53H73Cl2N11O8 and a molecular weight of 1063.14 g/mol. Its IUPAC name is 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane.

Molecular Properties

Compound Name1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane
PubChem CID145047961
Molecular FormulaC53H73Cl2N11O8
Molecular Weight1063.14 g/mol
Exact Mass1061.50
IUPAC Name1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILESCC.CNCC(O)COc1cc(NC)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1ccc(Cl)c(-c2nc(NC3(C)CCOCC3)c(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H36N6O4.C25H31Cl2N5O4.C2H6/c1-15-24(23-16(2)32-36-17(23)3)30-26(31-25(15)29-19-6-8-34-9-7-19)18-10-20(28-5)12-22(11-18)35-14-21(33)13-27-4;1-14-20(15(2)36-32-14)22-21(27)24(31-25(3)7-9-34-10-8-25)30-23(29-22)18-11-17(5-6-19(18)26)35-13-16(33)12-28-4;1-2/h10-12,19,21,27-28,33H,6-9,13-14H2,1-5H3,(H,29,30,31);5-6,11,16,28,33H,7-10,12-13H2,1-4H3,(H,29,30,31);1-2H3
InChIKeyVLVCWAVHYKTNER-UHFFFAOYSA-N
XLogP9.00
TPSA241.15 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001063.14
LogP ≤ 59.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane with MolForge

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Related Compounds

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
CID 118883988
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123740564
(2R)-1-[4-chloro-3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883890
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883728
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974462
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883982
methyl (2R,4R)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883989
methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 118883706
2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(oxolan-3-yl)pyrimidin-4-amine
CID 144707901
1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123792553

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane?
The IUPAC name of 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 145047961) is 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane.
What is the SMILES notation for 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane?
The canonical SMILES for 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNCC(O)COc1cc(NC)cc(-c2nc(NC3CCOCC3)c(C)c(-c3c(C)noc3C)n2)c1.CNCC(O)COc1ccc(Cl)c(-c2nc(NC3(C)CCOCC3)c(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane?
The InChIKey is VLVCWAVHYKTNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4.C25H31Cl2N5O4.C2H6/c1-15-24(23-16(2)32-36-17(23)3)30-26(31-25(15)29-19-6-8-34-9-7-19)18-10-20(28-5)12-22(11-18)35-14-21(33)13-27-4;1-14-20(15(2)36-32-14)22-21(27)24(31-25(3)7-9-34-10-8-25)30-23(29-22)18-11-17(5-6-19(18)26)35-13-16(33)12-28-4;1-2/h10-12,19,21,27-28,33H,6-9,13-14H2,1-5H3,(H,29,30,31);5-6,11,16,28,33H,7-10,12-13H2,1-4H3,(H,29,30,31);1-2H3.
What are the key properties of 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane?
1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 1063.14 g/mol, XLogP of 9.00, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(4-methyloxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-5-(methylamino)phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 145047961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).