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

C18H26N4O3 — CID 122497699

IUPACN-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCCn1ccc2c(OCC3CC(OC[C@H](C)NC(C)=O)C3)ncnc21
InChIInChI=1S/C18H26N4O3/c1-4-22-6-5-16-17(22)19-11-20-18(16)25-10-14-7-15(8-14)24-9-12(2)21-13(3)23/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,21,23)/t12-,14?,15?/m0/s1
InChIKeyLAIZTNVHMFFLLI-GRTSSRMGSA-N
MW346.43 g/mol
LogP2.15
Rot. Bonds8

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

N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497699) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497699
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCCn1ccc2c(OCC3CC(OC[C@H](C)NC(C)=O)C3)ncnc21
InChIInChI=1S/C18H26N4O3/c1-4-22-6-5-16-17(22)19-11-20-18(16)25-10-14-7-15(8-14)24-9-12(2)21-13(3)23/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,21,23)/t12-,14?,15?/m0/s1
InChIKeyLAIZTNVHMFFLLI-GRTSSRMGSA-N
XLogP2.15
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.15
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-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497699) is N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CCn1ccc2c(OCC3CC(OC[C@H](C)NC(C)=O)C3)ncnc21.
What is the InChIKey of N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is LAIZTNVHMFFLLI-GRTSSRMGSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-4-22-6-5-16-17(22)19-11-20-18(16)25-10-14-7-15(8-14)24-9-12(2)21-13(3)23/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,21,23)/t12-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(7-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 2.15, 8 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-ethylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).