(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol

C19H22F3N4O3P — CID 167145180

IUPAC(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(N[C@@H](C)CO)ncc3C(F)(F)F)c2c1
InChIInChI=1S/C19H22F3N4O3P/c1-10(9-27)25-18-24-8-14(19(20,21)22)16(26-18)13-7-23-17-12(13)5-11(29-2)6-15(17)30(3,4)28/h5-8,10,23,27H,9H2,1-4H3,(H,24,25,26)/t10-/m0/s1
InChIKeyJKLDKVQCEJZIJM-JTQLQIEISA-N
MW442.38 g/mol
LogP3.69
Rot. Bonds6

About (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol

(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol (PubChem CID 167145180) has the molecular formula C19H22F3N4O3P and a molecular weight of 442.38 g/mol. Its IUPAC name is (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
PubChem CID167145180
Molecular FormulaC19H22F3N4O3P
Molecular Weight442.38 g/mol
Exact Mass442.14
IUPAC Name(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
SMILESCOc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(N[C@@H](C)CO)ncc3C(F)(F)F)c2c1
InChIInChI=1S/C19H22F3N4O3P/c1-10(9-27)25-18-24-8-14(19(20,21)22)16(26-18)13-7-23-17-12(13)5-11(29-2)6-15(17)30(3,4)28/h5-8,10,23,27H,9H2,1-4H3,(H,24,25,26)/t10-/m0/s1
InChIKeyJKLDKVQCEJZIJM-JTQLQIEISA-N
XLogP3.69
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
CID 164544656
7-dimethylphosphoryl-3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 164544654
[2-[2-(1-hydroxypropan-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-5-methoxy-1H-indol-7-yl]methyl-methyl-oxophosphanium
CID 164544665
2-[[4-(7-dimethylphosphanyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propane-1,3-diol
CID 167145484
(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
(3R,4S)-4-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]oxolan-3-ol
CID 167145218
4-(7-dimethylphosphoryl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751836
trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 172805674
(7R)-7-[[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 170316672
1,1,3-trifluoro-3-[[4-(7-phosphoroso-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-ol
CID 175462022
methyl 7-dimethylphosphoryl-3-[2-[[(1S,3S)-3-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]amino]cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carboxylate
CID 176737638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol (CID 167145180) is (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol is COc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(N[C@@H](C)CO)ncc3C(F)(F)F)c2c1.
What is the InChIKey of (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol?
The InChIKey is JKLDKVQCEJZIJM-JTQLQIEISA-N. The full InChI is InChI=1S/C19H22F3N4O3P/c1-10(9-27)25-18-24-8-14(19(20,21)22)16(26-18)13-7-23-17-12(13)5-11(29-2)6-15(17)30(3,4)28/h5-8,10,23,27H,9H2,1-4H3,(H,24,25,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol?
(2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol has a molecular weight of 442.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(7-dimethylphosphoryl-5-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 167145180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).