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

C25H36F2N6O3 — CID 90453869

IUPAC1-[3-[4-[4-(2,2-difluoroethyl)piperazin-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)CC3)n2)c1
InChIInChI=1S/C25H36F2N6O3/c1-17-23(29-19-6-11-35-15-19)30-24(18-4-3-5-21(12-18)36-16-20(34)13-28-2)31-25(17)33-9-7-32(8-10-33)14-22(26)27/h3-5,12,19-20,22,28,34H,6-11,13-16H2,1-2H3,(H,29,30,31)/t19-,20?/m1/s1
InChIKeyGVYFEWDFKJTXOU-FIWHBWSRSA-N
MW506.60 g/mol
LogP2.00
Rot. Bonds11

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

1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90453869) has the molecular formula C25H36F2N6O3 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90453869
Molecular FormulaC25H36F2N6O3
Molecular Weight506.60 g/mol
Exact Mass506.28
IUPAC Name1-[3-[4-[4-(2,2-difluoroethyl)piperazin-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)CC3)n2)c1
InChIInChI=1S/C25H36F2N6O3/c1-17-23(29-19-6-11-35-15-19)30-24(18-4-3-5-21(12-18)36-16-20(34)13-28-2)31-25(17)33-9-7-32(8-10-33)14-22(26)27/h3-5,12,19-20,22,28,34H,6-11,13-16H2,1-2H3,(H,29,30,31)/t19-,20?/m1/s1
InChIKeyGVYFEWDFKJTXOU-FIWHBWSRSA-N
XLogP2.00
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90453869) is 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-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-[4-(2,2-difluoroethyl)piperazin-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)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GVYFEWDFKJTXOU-FIWHBWSRSA-N. The full InChI is InChI=1S/C25H36F2N6O3/c1-17-23(29-19-6-11-35-15-19)30-24(18-4-3-5-21(12-18)36-16-20(34)13-28-2)31-25(17)33-9-7-32(8-10-33)14-22(26)27/h3-5,12,19-20,22,28,34H,6-11,13-16H2,1-2H3,(H,29,30,31)/t19-,20?/m1/s1.
What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 506.60 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 90453869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).