1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride

C26H26ClFN6O3 — CID 139329960

IUPAC1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCOCC3)c12.Cl
InChIInChI=1S/C26H25FN6O3.ClH/c1-15(2)18-13-29-23(16-3-5-17(27)6-4-16)32-24(18)31-20-7-8-28-25-21(20)19(14-30-25)22(34)26(35)33-9-11-36-12-10-33;/h3-8,13-15H,9-12H2,1-2H3,(H2,28,29,30,31,32);1H
InChIKeyMGVOARRFMGSXLM-UHFFFAOYSA-N
MW524.98 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride

1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride (PubChem CID 139329960) has the molecular formula C26H26ClFN6O3 and a molecular weight of 524.98 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride
PubChem CID139329960
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC Name1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCOCC3)c12.Cl
InChIInChI=1S/C26H25FN6O3.ClH/c1-15(2)18-13-29-23(16-3-5-17(27)6-4-16)32-24(18)31-20-7-8-28-25-21(20)19(14-30-25)22(34)26(35)33-9-11-36-12-10-33;/h3-8,13-15H,9-12H2,1-2H3,(H2,28,29,30,31,32);1H
InChIKeyMGVOARRFMGSXLM-UHFFFAOYSA-N
XLogP4.49
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride with MolForge

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Related Compounds

Elbimilast
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Bay-707
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1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 15958791
N-[2-(Dimethylamino)ethyl]-4-({[4-(7-ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]carbamoyl}amino)benzamide
CID 44600010
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
N-[2-(Dimethylamino)ethyl]-4-[({4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}carbamoyl)amino]benzamide
CID 44600649
4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292007
1-(4-benzoylpiperazin-1-yl)-2-(4-pyrazin-2-yl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)ethane-1,2-dione
CID 59729264

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride?
The IUPAC name of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride (CID 139329960) is 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride.
What is the SMILES notation for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride?
The canonical SMILES for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCOCC3)c12.Cl.
What is the InChIKey of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride?
The InChIKey is MGVOARRFMGSXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3.ClH/c1-15(2)18-13-29-23(16-3-5-17(27)6-4-16)32-24(18)31-20-7-8-28-25-21(20)19(14-30-25)22(34)26(35)33-9-11-36-12-10-33;/h3-8,13-15H,9-12H2,1-2H3,(H2,28,29,30,31,32);1H.
What are the key properties of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride?
1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride has a molecular weight of 524.98 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;hydrochloride is sourced from PubChem (CID 139329960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).