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

C27H40F2N6O3 — CID 118881189

IUPAC1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)F)C(C)(C)C3)n2)c1
InChIInChI=1S/C27H40F2N6O3/c1-18-24(31-20-8-11-37-15-20)32-25(19-6-5-7-22(12-19)38-16-21(36)13-30-4)33-26(18)34-9-10-35(14-23(28)29)27(2,3)17-34/h5-7,12,20-21,23,30,36H,8-11,13-17H2,1-4H3,(H,31,32,33)
InChIKeyKZMONNWFZVOOGI-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.78
Rot. Bonds11

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

1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881189) has the molecular formula C27H40F2N6O3 and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881189
Molecular FormulaC27H40F2N6O3
Molecular Weight534.65 g/mol
Exact Mass534.31
IUPAC Name1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)F)C(C)(C)C3)n2)c1
InChIInChI=1S/C27H40F2N6O3/c1-18-24(31-20-8-11-37-15-20)32-25(19-6-5-7-22(12-19)38-16-21(36)13-30-4)33-26(18)34-9-10-35(14-23(28)29)27(2,3)17-34/h5-7,12,20-21,23,30,36H,8-11,13-17H2,1-4H3,(H,31,32,33)
InChIKeyKZMONNWFZVOOGI-UHFFFAOYSA-N
XLogP2.78
TPSA95.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)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)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881189) is 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC3)c(C)c(N3CCN(CC(F)F)C(C)(C)C3)n2)c1.
What is the InChIKey of 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KZMONNWFZVOOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N6O3/c1-18-24(31-20-8-11-37-15-20)32-25(19-6-5-7-22(12-19)38-16-21(36)13-30-4)33-26(18)34-9-10-35(14-23(28)29)27(2,3)17-34/h5-7,12,20-21,23,30,36H,8-11,13-17H2,1-4H3,(H,31,32,33).
What are the key properties of 1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[4-(2,2-difluoroethyl)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 534.65 g/mol, XLogP of 2.78, 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)-3,3-dimethylpiperazin-1-yl]-5-methyl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).