3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol

C26H26ClFN6O2 — CID 146486719

IUPAC3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCc1nc(NC(C)c2cccc(-c3cnc(NCC(O)CO)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C26H26ClFN6O2/c1-15(32-25-10-24(33-16(2)34-25)19-6-7-22(27)23(28)9-19)17-4-3-5-18(8-17)20-11-29-26(30-12-20)31-13-21(36)14-35/h3-12,15,21,35-36H,13-14H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyULJITVOIHPALGH-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.64
Rot. Bonds9

About 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol

3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 146486719) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol
PubChem CID146486719
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESCc1nc(NC(C)c2cccc(-c3cnc(NCC(O)CO)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C26H26ClFN6O2/c1-15(32-25-10-24(33-16(2)34-25)19-6-7-22(27)23(28)9-19)17-4-3-5-18(8-17)20-11-29-26(30-12-20)31-13-21(36)14-35/h3-12,15,21,35-36H,13-14H2,1-2H3,(H,29,30,31)(H,32,33,34)
InChIKeyULJITVOIHPALGH-UHFFFAOYSA-N
XLogP4.64
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol with MolForge

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Related Compounds

6-(4-fluoro-3-methylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70978945
N-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 127024583
N-[5-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 123169382
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123977281
6-(3-fluorophenyl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70976846
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127036126
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 70977543
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
N-[1-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123540314
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
1-[5-[3-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]piperidin-4-ol
CID 70978250

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol (CID 146486719) is 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol is Cc1nc(NC(C)c2cccc(-c3cnc(NCC(O)CO)nc3)c2)cc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol?
The InChIKey is ULJITVOIHPALGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-15(32-25-10-24(33-16(2)34-25)19-6-7-22(27)23(28)9-19)17-4-3-5-18(8-17)20-11-29-26(30-12-20)31-13-21(36)14-35/h3-12,15,21,35-36H,13-14H2,1-2H3,(H,29,30,31)(H,32,33,34).
What are the key properties of 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol?
3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 508.99 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[1-[[6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 146486719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).