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

C26H38F2N6O3 — CID 118883417

IUPAC1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCN(CC(F)F)[C@H](C)C3)n2)c1
InChIInChI=1S/C26H38F2N6O3/c1-17-13-34(9-8-33(17)14-23(27)28)26-18(2)24(30-20-7-10-36-15-20)31-25(32-26)19-5-4-6-22(11-19)37-16-21(35)12-29-3/h4-6,11,17,20-21,23,29,35H,7-10,12-16H2,1-3H3,(H,30,31,32)/t17-,20-,21?/m1/s1
InChIKeyXVUYPYQROJXHEL-WUQHVDQBSA-N
MW520.63 g/mol
LogP2.39
Rot. Bonds11

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

1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883417) has the molecular formula C26H38F2N6O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883417
Molecular FormulaC26H38F2N6O3
Molecular Weight520.63 g/mol
Exact Mass520.30
IUPAC Name1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCN(CC(F)F)[C@H](C)C3)n2)c1
InChIInChI=1S/C26H38F2N6O3/c1-17-13-34(9-8-33(17)14-23(27)28)26-18(2)24(30-20-7-10-36-15-20)31-25(32-26)19-5-4-6-22(11-19)37-16-21(35)12-29-3/h4-6,11,17,20-21,23,29,35H,7-10,12-16H2,1-3H3,(H,30,31,32)/t17-,20-,21?/m1/s1
InChIKeyXVUYPYQROJXHEL-WUQHVDQBSA-N
XLogP2.39
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883417) is 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N[C@@H]3CCOC3)c(C)c(N3CCN(CC(F)F)[C@H](C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is XVUYPYQROJXHEL-WUQHVDQBSA-N. The full InChI is InChI=1S/C26H38F2N6O3/c1-17-13-34(9-8-33(17)14-23(27)28)26-18(2)24(30-20-7-10-36-15-20)31-25(32-26)19-5-4-6-22(11-19)37-16-21(35)12-29-3/h4-6,11,17,20-21,23,29,35H,7-10,12-16H2,1-3H3,(H,30,31,32)/t17-,20-,21?/m1/s1.
What are the key properties of 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 520.63 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3R)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).