N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C23H27FN4O3 — CID 122497687

IUPACN-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2cccc(F)c2)C1
InChIInChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-6-7-28(22(21)25-14-26-23)11-17-4-3-5-19(24)8-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1
InChIKeyDSVUYULCESKBJC-IJNIYJAUSA-N
MW426.49 g/mol
LogP3.32
Rot. Bonds9

About N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497687) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497687
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC NameN-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2cccc(F)c2)C1
InChIInChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-6-7-28(22(21)25-14-26-23)11-17-4-3-5-19(24)8-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1
InChIKeyDSVUYULCESKBJC-IJNIYJAUSA-N
XLogP3.32
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497687) is N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3Cc2cccc(F)c2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is DSVUYULCESKBJC-IJNIYJAUSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-15(27-16(2)29)12-30-20-9-18(10-20)13-31-23-21-6-7-28(22(21)25-14-26-23)11-17-4-3-5-19(24)8-17/h3-8,14-15,18,20H,9-13H2,1-2H3,(H,27,29)/t15-,18?,20?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 426.49 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).