2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol

C18H20F3N4O2P — CID 167145484

IUPAC2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCP(C)c1cccc2c(-c3nc(NC(CO)CO)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C18H20F3N4O2P/c1-28(2)14-5-3-4-11-12(6-22-16(11)14)15-13(18(19,20)21)7-23-17(25-15)24-10(8-26)9-27/h3-7,10,22,26-27H,8-9H2,1-2H3,(H,23,24,25)
InChIKeyXLOWQLRGDDTEPT-UHFFFAOYSA-N
MW412.35 g/mol
LogP2.78
Rot. Bonds6

About 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol

2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol (PubChem CID 167145484) has the molecular formula C18H20F3N4O2P and a molecular weight of 412.35 g/mol. Its IUPAC name is 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
PubChem CID167145484
Molecular FormulaC18H20F3N4O2P
Molecular Weight412.35 g/mol
Exact Mass412.13
IUPAC Name2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
SMILESCP(C)c1cccc2c(-c3nc(NC(CO)CO)ncc3C(F)(F)F)c[nH]c12
InChIInChI=1S/C18H20F3N4O2P/c1-28(2)14-5-3-4-11-12(6-22-16(11)14)15-13(18(19,20)21)7-23-17(25-15)24-10(8-26)9-27/h3-7,10,22,26-27H,8-9H2,1-2H3,(H,23,24,25)
InChIKeyXLOWQLRGDDTEPT-UHFFFAOYSA-N
XLogP2.78
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[5-fluoro-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-1H-indol-7-yl]-dimethylphosphane
CID 167145462
1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
CID 175462022
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 167145180
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
(1S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145555
cis-(1R,2S)-2-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4,4-difluorocyclopentan-1-ol
CID 167145476
2-[4-(7-methyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 175569427
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-carbonitrile
CID 175858861
2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020428
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol (CID 167145484) is 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol is CP(C)c1cccc2c(-c3nc(NC(CO)CO)ncc3C(F)(F)F)c[nH]c12.
What is the InChIKey of 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol?
The InChIKey is XLOWQLRGDDTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N4O2P/c1-28(2)14-5-3-4-11-12(6-22-16(11)14)15-13(18(19,20)21)7-23-17(25-15)24-10(8-26)9-27/h3-7,10,22,26-27H,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol?
2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol has a molecular weight of 412.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 167145484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).