2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C28H32F3N7O5 — CID 175725266

IUPAC2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)COc1cccc(-c2ncc(OCCN(C)C)c(Nc3ccc4[nH]ncc4c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O3.C2HF3O2/c1-17(2)29-24(34)16-36-21-7-5-6-18(13-21)25-27-15-23(35-11-10-33(3)4)26(31-25)30-20-8-9-22-19(12-20)14-28-32-22;3-2(4,5)1(6)7/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,28,32)(H,29,34)(H,27,30,31);(H,6,7)
InChIKeySSMIWEZXBWAKJX-UHFFFAOYSA-N
MW603.60 g/mol
LogP4.24
Rot. Bonds11

About 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 175725266) has the molecular formula C28H32F3N7O5 and a molecular weight of 603.60 g/mol. Its IUPAC name is 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID175725266
Molecular FormulaC28H32F3N7O5
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC Name2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)COc1cccc(-c2ncc(OCCN(C)C)c(Nc3ccc4[nH]ncc4c3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31N7O3.C2HF3O2/c1-17(2)29-24(34)16-36-21-7-5-6-18(13-21)25-27-15-23(35-11-10-33(3)4)26(31-25)30-20-8-9-22-19(12-20)14-28-32-22;3-2(4,5)1(6)7/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,28,32)(H,29,34)(H,27,30,31);(H,6,7)
InChIKeySSMIWEZXBWAKJX-UHFFFAOYSA-N
XLogP4.24
TPSA154.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.60
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 90095162
2-[3-[4-(1H-indazol-5-ylamino)imidazo[5,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227874
2-[3-[7-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227876
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
2-[3-[4-(diethylamino)-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 167297965
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
CID 59362002
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-prop-2-ynylacetamide
CID 11950700
N-[3-[6-[3-(dimethylamino)propoxy]-4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
CID 25014425
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365624
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151368304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 175725266) is 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)COc1cccc(-c2ncc(OCCN(C)C)c(Nc3ccc4[nH]ncc4c3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SSMIWEZXBWAKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3.C2HF3O2/c1-17(2)29-24(34)16-36-21-7-5-6-18(13-21)25-27-15-23(35-11-10-33(3)4)26(31-25)30-20-8-9-22-19(12-20)14-28-32-22;3-2(4,5)1(6)7/h5-9,12-15,17H,10-11,16H2,1-4H3,(H,28,32)(H,29,34)(H,27,30,31);(H,6,7).
What are the key properties of 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.60 g/mol, XLogP of 4.24, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[2-(dimethylamino)ethoxy]-4-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).