[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

C21H24F2N6O3 — CID 118286391

IUPAC[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOC1=NC(=NC2=C1C=CN2)NC3=C(C=C(C=C3)C(=O)N4CCN(CC4)C)OC(F)F
InChIInChI=1S/C21H24F2N6O3/c1-3-31-18-14-6-7-24-17(14)26-21(27-18)25-15-5-4-13(12-16(15)32-20(22)23)19(30)29-10-8-28(2)9-11-29/h4-7,12,20H,3,8-11H2,1-2H3,(H2,24,25,26,27)
InChIKeyHOJVIDJOKDJWHI-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.40
Rot. Bonds7

About [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118286391) has the molecular formula C21H24F2N6O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID118286391
Molecular FormulaC21H24F2N6O3
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCOC1=NC(=NC2=C1C=CN2)NC3=C(C=C(C=C3)C(=O)N4CCN(CC4)C)OC(F)F
InChIInChI=1S/C21H24F2N6O3/c1-3-31-18-14-6-7-24-17(14)26-21(27-18)25-15-5-4-13(12-16(15)32-20(22)23)19(30)29-10-8-28(2)9-11-29/h4-7,12,20H,3,8-11H2,1-2H3,(H2,24,25,26,27)
InChIKeyHOJVIDJOKDJWHI-UHFFFAOYSA-N
XLogP3.40
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N~1~-(4-Fluorophenyl)-N'~1~-(4-((2-((2-(morpholin-4-yl)ethyl)carbamoyl)-1H-pyrrolo(2,3-b)pyridin-4-yl)oxy)phenyl)cyclopropane-1,1-dicarboxamide
CID 24956525
2-Fluoro-6-{[2-({2-Methoxy-4-[4-(1-Methylethyl)piperazin-1-Yl]phenyl}amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl]amino}benzamide
CID 25113170
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CID 25182616
2-((2-((5-(2-(Dimethylamino)acetamido)-2-methoxy-4-methylphenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluorobenzamide
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2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluorobenzamide
CID 25211575
2-{[2-({5-[2-(dimethylamino)acetamido]-2-methoxyphenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25211676
2-{[2-({1-[2-(dimethylamino)acetyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218590
2-fluoro-6-{[2-({6-methoxy-1-[2-(piperidin-1-yl)acetyl]-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
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2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 118286391) is [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is CCOC1=NC(=NC2=C1C=CN2)NC3=C(C=C(C=C3)C(=O)N4CCN(CC4)C)OC(F)F.
What is the InChIKey of [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HOJVIDJOKDJWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O3/c1-3-31-18-14-6-7-24-17(14)26-21(27-18)25-15-5-4-13(12-16(15)32-20(22)23)19(30)29-10-8-28(2)9-11-29/h4-7,12,20H,3,8-11H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).