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

C24H22ClF3N4O4 — CID 67385238

IUPAC3-[7-(2-chlorophenyl)-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)nc3c2CCN3c2ccccc2Cl)c1
InChIInChI=1S/C22H21ClN4O2.C2HF3O2/c23-18-6-1-2-7-19(18)27-9-8-17-20(15-4-3-5-16(28)14-15)24-22(25-21(17)27)26-10-12-29-13-11-26;3-2(4,5)1(6)7/h1-7,14,28H,8-13H2;(H,6,7)
InChIKeyGKCATTCOGPFGEE-UHFFFAOYSA-N
MW522.91 g/mol
LogP4.67
Rot. Bonds3

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

3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 67385238) has the molecular formula C24H22ClF3N4O4 and a molecular weight of 522.91 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID67385238
Molecular FormulaC24H22ClF3N4O4
Molecular Weight522.91 g/mol
Exact Mass522.13
IUPAC Name3-[7-(2-chlorophenyl)-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)nc3c2CCN3c2ccccc2Cl)c1
InChIInChI=1S/C22H21ClN4O2.C2HF3O2/c23-18-6-1-2-7-19(18)27-9-8-17-20(15-4-3-5-16(28)14-15)24-22(25-21(17)27)26-10-12-29-13-11-26;3-2(4,5)1(6)7/h1-7,14,28H,8-13H2;(H,6,7)
InChIKeyGKCATTCOGPFGEE-UHFFFAOYSA-N
XLogP4.67
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.91
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenyl] 2,2,2-trifluoroacetate
CID 24889436
3-(2-morpholin-4-yl-7-phenyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24890625
[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-[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
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
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
3-[2-morpholin-4-yl-7-(1,3-thiazol-2-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
CID 24889765
(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
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
N-[4-[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]phenyl]acetamide
CID 59244869

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (CID 67385238) is 3-[7-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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)nc3c2CCN3c2ccccc2Cl)c1.
What is the InChIKey of 3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is GKCATTCOGPFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2.C2HF3O2/c23-18-6-1-2-7-19(18)27-9-8-17-20(15-4-3-5-16(28)14-15)24-22(25-21(17)27)26-10-12-29-13-11-26;3-2(4,5)1(6)7/h1-7,14,28H,8-13H2;(H,6,7).
What are the key properties of 3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?
3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 522.91 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).