(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H27F6N5O8 — CID 117075690

IUPAC(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O4.2C2HF3O2/c1-28(2)11-12-30-20-13-15(16-9-10-25-23(24)27-16)7-8-17(20)26-22(29)21-14-31-18-5-3-4-6-19(18)32-21;2*3-2(4,5)1(6)7/h3-10,13,21H,11-12,14H2,1-2H3,(H,26,29)(H2,24,25,27);2*(H,6,7)/t21-;;/m1../s1
InChIKeyGLSSJFNKVMPCAP-GHVWMZMZSA-N
MW663.53 g/mol
LogP3.71
Rot. Bonds7

About (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117075690) has the molecular formula C27H27F6N5O8 and a molecular weight of 663.53 g/mol. Its IUPAC name is (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117075690
Molecular FormulaC27H27F6N5O8
Molecular Weight663.53 g/mol
Exact Mass663.18
IUPAC Name(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O4.2C2HF3O2/c1-28(2)11-12-30-20-13-15(16-9-10-25-23(24)27-16)7-8-17(20)26-22(29)21-14-31-18-5-3-4-6-19(18)32-21;2*3-2(4,5)1(6)7/h3-10,13,21H,11-12,14H2,1-2H3,(H,26,29)(H2,24,25,27);2*(H,6,7)/t21-;;/m1../s1
InChIKeyGLSSJFNKVMPCAP-GHVWMZMZSA-N
XLogP3.71
TPSA186.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.53
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3S)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075661
6-acetyl-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310686
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 117076500
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(diethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075916
N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077923
(3R)-N-(4-pyridin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074662
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305
N-[2-[2-(dimethylamino)-2-oxoethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075723
N-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117074761
4-[2-(3,4-dihydro-2H-chromen-3-yl)-4-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
CID 70908788
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075504
(3S)-3-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-N,6-N-dimethyl-3,4-dihydro-2H-chromene-3,6-dicarboxamide
CID 58310640

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117075690) is (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOc1cc(-c2ccnc(N)n2)ccc1NC(=O)[C@H]1COc2ccccc2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GLSSJFNKVMPCAP-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H25N5O4.2C2HF3O2/c1-28(2)11-12-30-20-13-15(16-9-10-25-23(24)27-16)7-8-17(20)26-22(29)21-14-31-18-5-3-4-6-19(18)32-21;2*3-2(4,5)1(6)7/h3-10,13,21H,11-12,14H2,1-2H3,(H,26,29)(H2,24,25,27);2*(H,6,7)/t21-;;/m1../s1.
What are the key properties of (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117075690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).