methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C22H22FN5O3 — CID 57477480

IUPACmethyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N3CCN(C(=O)Cc4ccc(F)cc4)C4(CC4)C3)ncnc2[nH]1
InChIInChI=1S/C22H22FN5O3/c1-31-21(30)17-11-16-19(26-17)24-13-25-20(16)27-8-9-28(22(12-27)6-7-22)18(29)10-14-2-4-15(23)5-3-14/h2-5,11,13H,6-10,12H2,1H3,(H,24,25,26)
InChIKeyVSPPJBRFVVWMBM-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 57477480) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID57477480
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Namemethyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1cc2c(N3CCN(C(=O)Cc4ccc(F)cc4)C4(CC4)C3)ncnc2[nH]1
InChIInChI=1S/C22H22FN5O3/c1-31-21(30)17-11-16-19(26-17)24-13-25-20(16)27-8-9-28(22(12-27)6-7-22)18(29)10-14-2-4-15(23)5-3-14/h2-5,11,13H,6-10,12H2,1H3,(H,24,25,26)
InChIKeyVSPPJBRFVVWMBM-UHFFFAOYSA-N
XLogP2.31
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 57477480) is methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1cc2c(N3CCN(C(=O)Cc4ccc(F)cc4)C4(CC4)C3)ncnc2[nH]1.
What is the InChIKey of methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VSPPJBRFVVWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-31-21(30)17-11-16-19(26-17)24-13-25-20(16)27-8-9-28(22(12-27)6-7-22)18(29)10-14-2-4-15(23)5-3-14/h2-5,11,13H,6-10,12H2,1H3,(H,24,25,26).
What are the key properties of methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 423.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(4-fluorophenyl)acetyl]-4,7-diazaspiro[2.5]octan-7-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 57477480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).