tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H27FN8O2 — CID 175580669

IUPACtert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cc(C#N)cnn1
InChIInChI=1S/C27H27FN8O2/c1-17-14-34(26(37)38-27(2,3)4)9-10-35(17)24-23-20(19-7-5-6-8-21(19)28)15-36(25(23)31-16-30-24)22-11-18(12-29)13-32-33-22/h5-8,11,13,15-17H,9-10,14H2,1-4H3
InChIKeyHROIGZNFTJERRH-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580669) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580669
Molecular FormulaC27H27FN8O2
Molecular Weight514.57 g/mol
Exact Mass514.22
IUPAC Nametert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cc(C#N)cnn1
InChIInChI=1S/C27H27FN8O2/c1-17-14-34(26(37)38-27(2,3)4)9-10-35(17)24-23-20(19-7-5-6-8-21(19)28)15-36(25(23)31-16-30-24)22-11-18(12-29)13-32-33-22/h5-8,11,13,15-17H,9-10,14H2,1-4H3
InChIKeyHROIGZNFTJERRH-UHFFFAOYSA-N
XLogP4.33
TPSA113.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125526
tert-butyl (2S)-4-[7-(4-cyanopyrimidin-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580480
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125584
tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125780
tert-butyl (3S)-4-[8-fluoro-7-(2-fluorophenyl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 154644383
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580502
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580506
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
tert-butyl (3S)-4-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-2-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580352
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580669) is tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(-c1ccccc1F)cn2-c1cc(C#N)cnn1.
What is the InChIKey of tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HROIGZNFTJERRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-17-14-34(26(37)38-27(2,3)4)9-10-35(17)24-23-20(19-7-5-6-8-21(19)28)15-36(25(23)31-16-30-24)22-11-18(12-29)13-32-33-22/h5-8,11,13,15-17H,9-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).