1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H39N5O5S — CID 147690304

IUPAC1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(C[C@@H]3CCOC3)c2C)CC1
InChIInChI=1S/C26H39N5O5S/c1-4-37(33,34)31-11-9-30(10-12-31)26-19(2)24(14-20-8-13-35-17-20)28-25(29-26)21-6-5-7-23(15-21)36-18-22(32)16-27-3/h5-7,15,20,22,27,32H,4,8-14,16-18H2,1-3H3/t20-,22?/m0/s1
InChIKeyGQVQRFXWUICUHG-AIBWNMTMSA-N
MW533.70 g/mol
LogP1.46
Rot. Bonds11

About 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147690304) has the molecular formula C26H39N5O5S and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID147690304
Molecular FormulaC26H39N5O5S
Molecular Weight533.70 g/mol
Exact Mass533.27
IUPAC Name1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCS(=O)(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(C[C@@H]3CCOC3)c2C)CC1
InChIInChI=1S/C26H39N5O5S/c1-4-37(33,34)31-11-9-30(10-12-31)26-19(2)24(14-20-8-13-35-17-20)28-25(29-26)21-6-5-7-23(15-21)36-18-22(32)16-27-3/h5-7,15,20,22,27,32H,4,8-14,16-18H2,1-3H3/t20-,22?/m0/s1
InChIKeyGQVQRFXWUICUHG-AIBWNMTMSA-N
XLogP1.46
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 147690304) is 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCS(=O)(=O)N1CCN(c2nc(-c3cccc(OCC(O)CNC)c3)nc(C[C@@H]3CCOC3)c2C)CC1.
What is the InChIKey of 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GQVQRFXWUICUHG-AIBWNMTMSA-N. The full InChI is InChI=1S/C26H39N5O5S/c1-4-37(33,34)31-11-9-30(10-12-31)26-19(2)24(14-20-8-13-35-17-20)28-25(29-26)21-6-5-7-23(15-21)36-18-22(32)16-27-3/h5-7,15,20,22,27,32H,4,8-14,16-18H2,1-3H3/t20-,22?/m0/s1.
What are the key properties of 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 533.70 g/mol, XLogP of 1.46, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-ethylsulfonylpiperazin-1-yl)-5-methyl-6-[[(3R)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147690304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).