3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid

C25H22F3N5O4S — CID 67385462

IUPAC3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3ncsc3c2)c1
InChIInChI=1S/C23H21N5O2S.C2HF3O2/c29-17-3-1-2-15(12-17)21-18-6-7-28(16-4-5-19-20(13-16)31-14-24-19)22(18)26-23(25-21)27-8-10-30-11-9-27;3-2(4,5)1(6)7/h1-5,12-14,29H,6-11H2;(H,6,7)
InChIKeyLCAUUMWTNXUIEF-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.62
Rot. Bonds3

About 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid

3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 67385462) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID67385462
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Name3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3ncsc3c2)c1
InChIInChI=1S/C23H21N5O2S.C2HF3O2/c29-17-3-1-2-15(12-17)21-18-6-7-28(16-4-5-19-20(13-16)31-14-24-19)22(18)26-23(25-21)27-8-10-30-11-9-27;3-2(4,5)1(6)7/h1-5,12-14,29H,6-11H2;(H,6,7)
InChIKeyLCAUUMWTNXUIEF-UHFFFAOYSA-N
XLogP4.62
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
CID 67385238
3-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24890625
3-[7-[2-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
CID 67385625
3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
CID 67385781
3-[2-morpholin-4-yl-7-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
CID 24889765
[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 67386258
(3-hydroxypyrrolidin-1-yl)-[3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 67385114
3-[7-[2-(2,6-dimethylmorpholin-4-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
CID 59244721
4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbaldehyde
CID 24888238
[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59244397
N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
CID 67386398
methyl 3-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]benzoate
CID 59245015

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (CID 67385462) is 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3ncsc3c2)c1.
What is the InChIKey of 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is LCAUUMWTNXUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C2HF3O2/c29-17-3-1-2-15(12-17)21-18-6-7-28(16-4-5-19-20(13-16)31-14-24-19)22(18)26-23(25-21)27-8-10-30-11-9-27;3-2(4,5)1(6)7/h1-5,12-14,29H,6-11H2;(H,6,7).
What are the key properties of 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 545.54 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1,3-benzothiazol-6-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).