4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H30FN5O4 — CID 58272792

IUPAC4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Cc1ccc(F)cc1)Cc1ccc(Oc2ncnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIInChI=1S/C29H30FN5O4/c30-22-6-2-20(3-7-22)16-23(36)17-21-4-8-24(9-5-21)39-29-25-18-26(34-27(25)32-19-33-29)28(37)31-10-1-11-35-12-14-38-15-13-35/h2-9,18-19H,1,10-17H2,(H,31,37)(H,32,33,34)
InChIKeyBYIJOPKNDRMAMT-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.70
Rot. Bonds11

About 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58272792) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID58272792
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC Name4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Cc1ccc(F)cc1)Cc1ccc(Oc2ncnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1
InChIInChI=1S/C29H30FN5O4/c30-22-6-2-20(3-7-22)16-23(36)17-21-4-8-24(9-5-21)39-29-25-18-26(34-27(25)32-19-33-29)28(37)31-10-1-11-35-12-14-38-15-13-35/h2-9,18-19H,1,10-17H2,(H,31,37)(H,32,33,34)
InChIKeyBYIJOPKNDRMAMT-UHFFFAOYSA-N
XLogP3.70
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]propan-2-one
CID 58272324
6-[3-(4-fluorophenyl)-2-oxopropoxy]-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-2-carboxamide
CID 141486522
6-fluoro-N-(4-morpholin-4-ylbutyl)-4-oxo-1H-quinoline-2-carboxamide;methanesulfonic acid
CID 163332628
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286798
2-methyl-N-(3-morpholin-4-ylpropyl)-1H-imidazole-5-carboxamide
CID 110467560
1-(4-fluorophenyl)-3-[4-(6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyphenyl]propan-2-one
CID 58272364
2-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16878776
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3645254
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
CID 162200789
4-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332223

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 58272792) is 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is O=C(Cc1ccc(F)cc1)Cc1ccc(Oc2ncnc3[nH]c(C(=O)NCCCN4CCOCC4)cc23)cc1.
What is the InChIKey of 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BYIJOPKNDRMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c30-22-6-2-20(3-7-22)16-23(36)17-21-4-8-24(9-5-21)39-29-25-18-26(34-27(25)32-19-33-29)28(37)31-10-1-11-35-12-14-38-15-13-35/h2-9,18-19H,1,10-17H2,(H,31,37)(H,32,33,34).
What are the key properties of 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide?
4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58272792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).