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

C27H40F2N6O3 — CID 118881299

IUPAC1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H40F2N6O3/c1-19-16-35(10-9-34(19)17-24(28)29)26-14-25(33(3)21-7-11-37-12-8-21)31-27(32-26)20-5-4-6-23(13-20)38-18-22(36)15-30-2/h4-6,13-14,19,21-22,24,30,36H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1
InChIKeyCGGQYZJXMKMYBI-YDNXMHBPSA-N
MW534.65 g/mol
LogP2.49
Rot. Bonds11

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

1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881299) has the molecular formula C27H40F2N6O3 and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881299
Molecular FormulaC27H40F2N6O3
Molecular Weight534.65 g/mol
Exact Mass534.31
IUPAC Name1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1
InChIInChI=1S/C27H40F2N6O3/c1-19-16-35(10-9-34(19)17-24(28)29)26-14-25(33(3)21-7-11-37-12-8-21)31-27(32-26)20-5-4-6-23(13-20)38-18-22(36)15-30-2/h4-6,13-14,19,21-22,24,30,36H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1
InChIKeyCGGQYZJXMKMYBI-YDNXMHBPSA-N
XLogP2.49
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-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-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881299) is 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N3CCN(CC(F)F)[C@@H](C)C3)cc(N(C)C3CCOCC3)n2)c1.
What is the InChIKey of 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CGGQYZJXMKMYBI-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H40F2N6O3/c1-19-16-35(10-9-34(19)17-24(28)29)26-14-25(33(3)21-7-11-37-12-8-21)31-27(32-26)20-5-4-6-23(13-20)38-18-22(36)15-30-2/h4-6,13-14,19,21-22,24,30,36H,7-12,15-18H2,1-3H3/t19-,22?/m0/s1.
What are the key properties of 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 534.65 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(3S)-4-(2,2-difluoroethyl)-3-methylpiperazin-1-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).