1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol

C18H16F3N7O — CID 90828756

IUPAC1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol
SMILESOc1cc2ccccc2n1Nc1ncc(C(F)(F)F)c(NCCn2ccnc2)n1
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)13-10-24-17(25-16(13)23-6-8-27-7-5-22-11-27)26-28-14-4-2-1-3-12(14)9-15(28)29/h1-5,7,9-11,29H,6,8H2,(H2,23,24,25,26)
InChIKeyDSILXARRKYWMLU-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.34
Rot. Bonds6

About 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol

1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol (PubChem CID 90828756) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol.

Molecular Properties

Compound Name1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol
PubChem CID90828756
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol
SMILESOc1cc2ccccc2n1Nc1ncc(C(F)(F)F)c(NCCn2ccnc2)n1
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)13-10-24-17(25-16(13)23-6-8-27-7-5-22-11-27)26-28-14-4-2-1-3-12(14)9-15(28)29/h1-5,7,9-11,29H,6,8H2,(H2,23,24,25,26)
InChIKeyDSILXARRKYWMLU-UHFFFAOYSA-N
XLogP3.34
TPSA92.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol with MolForge

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Related Compounds

3-(3-Indolylmethyl)-6-(3-hydroxylphenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406046
4-fluoro-2-[3-[(5-fluoro-1H-indol-2-yl)methyl]imidazol-4-yl]phenol
CID 142619909
3-[4-[4-(3-Hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 164618301
4-hydroxybenzaldehyde (5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazone
CID 135489054
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 71526619
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenol
CID 136235684
2-[[(5-Benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135500221
2-[3-[3-(Trifluoromethyl)anilino]imidazo[1,2-a]pyrimidin-2-yl]phenol
CID 20851758
4-[2-[[6-Amino-9-methyl-8-(triazol-2-yl)purin-2-yl]amino]ethyl]phenol
CID 71624866
US11059818, Example 46
CID 130431125
US11059818, Example 47
CID 130431147
US11059818, Example 49
CID 130431245

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol?
The IUPAC name of 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol (CID 90828756) is 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol.
What is the SMILES notation for 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol?
The canonical SMILES for 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol is Oc1cc2ccccc2n1Nc1ncc(C(F)(F)F)c(NCCn2ccnc2)n1.
What is the InChIKey of 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol?
The InChIKey is DSILXARRKYWMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c19-18(20,21)13-10-24-17(25-16(13)23-6-8-27-7-5-22-11-27)26-28-14-4-2-1-3-12(14)9-15(28)29/h1-5,7,9-11,29H,6,8H2,(H2,23,24,25,26).
What are the key properties of 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol?
1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol has a molecular weight of 403.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-imidazol-1-ylethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indol-2-ol is sourced from PubChem (CID 90828756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).