3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

C30H29F9N8O8 — CID 117076615

IUPAC3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ncc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O2.3C2HF3O2/c1-32(2)8-7-26-23(33)14-3-4-20-15(9-14)10-17(13-34-20)21-29-19-11-16(12-28-22(19)31-21)18-5-6-27-24(25)30-18;3*3-2(4,5)1(6)7/h3-6,9,11-12,17H,7-8,10,13H2,1-2H3,(H,26,33)(H2,25,27,30)(H,28,29,31);3*(H,6,7)
InChIKeyOHSIFJMZLGXMHM-UHFFFAOYSA-N
MW800.59 g/mol
LogP3.91
Rot. Bonds6

About 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)

3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117076615) has the molecular formula C30H29F9N8O8 and a molecular weight of 800.59 g/mol. Its IUPAC name is 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID117076615
Molecular FormulaC30H29F9N8O8
Molecular Weight800.59 g/mol
Exact Mass800.20
IUPAC Name3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ncc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N8O2.3C2HF3O2/c1-32(2)8-7-26-23(33)14-3-4-20-15(9-14)10-17(13-34-20)21-29-19-11-16(12-28-22(19)31-21)18-5-6-27-24(25)30-18;3*3-2(4,5)1(6)7/h3-6,9,11-12,17H,7-8,10,13H2,1-2H3,(H,26,33)(H2,25,27,30)(H,28,29,31);3*(H,6,7)
InChIKeyOHSIFJMZLGXMHM-UHFFFAOYSA-N
XLogP3.91
TPSA246.84 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.59
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-cyclopropyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 44563190
3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-N-benzylchroman-6-carboxamide
CID 44563191
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881516
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881563
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 77106864
US10087188, Example 172
CID 121455794
methyl 3-(6-(2-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-yl)-3,4-dihydro-2H-chromene-6-carboxylate
CID 44129169
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-cyclohexyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 46845957
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N,N-dimethyl-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881480
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881515

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 117076615) is 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)c1ccc2c(c1)CC(c1nc3ncc(-c4ccnc(N)n4)cc3[nH]1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is OHSIFJMZLGXMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2.3C2HF3O2/c1-32(2)8-7-26-23(33)14-3-4-20-15(9-14)10-17(13-34-20)21-29-19-11-16(12-28-22(19)31-21)18-5-6-27-24(25)30-18;3*3-2(4,5)1(6)7/h3-6,9,11-12,17H,7-8,10,13H2,1-2H3,(H,26,33)(H2,25,27,30)(H,28,29,31);3*(H,6,7).
What are the key properties of 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)?
3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 800.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).