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

C21H30N4O3 — CID 122497955

IUPACN-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3CCC2CC2)C1
InChIInChI=1S/C21H30N4O3/c1-14(24-15(2)26)11-27-18-9-17(10-18)12-28-21-19-6-8-25(7-5-16-3-4-16)20(19)22-13-23-21/h6,8,13-14,16-18H,3-5,7,9-12H2,1-2H3,(H,24,26)/t14-,17?,18?/m0/s1
InChIKeyCFKYVJGUQPBHQG-NNGSBXSVSA-N
MW386.50 g/mol
LogP2.93
Rot. Bonds10

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

N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497955) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497955
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3CCC2CC2)C1
InChIInChI=1S/C21H30N4O3/c1-14(24-15(2)26)11-27-18-9-17(10-18)12-28-21-19-6-8-25(7-5-16-3-4-16)20(19)22-13-23-21/h6,8,13-14,16-18H,3-5,7,9-12H2,1-2H3,(H,24,26)/t14-,17?,18?/m0/s1
InChIKeyCFKYVJGUQPBHQG-NNGSBXSVSA-N
XLogP2.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

US10150728, Example I-473
CID 122497687
US10150728, Example I-474
CID 122497721
US10150728, Example I-440
CID 122497772
US10150728, Example I-450
CID 122497809
US10150728, Example I-472
CID 122497890
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
CID 134537031
3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl)piperidin-1-yl]propanenitrile
CID 134537173
US10150728, Example I-362
CID 122497241
US10150728, Example I-426
CID 122497594
US10150728, Example I-430
CID 122497611
US10150728, Example I-425
CID 122497614
US10150728, Example I-454
CID 122497643

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497955) is N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3CCC2CC2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is CFKYVJGUQPBHQG-NNGSBXSVSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-14(24-15(2)26)11-27-18-9-17(10-18)12-28-21-19-6-8-25(7-5-16-3-4-16)20(19)22-13-23-21/h6,8,13-14,16-18H,3-5,7,9-12H2,1-2H3,(H,24,26)/t14-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.93, 10 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-(2-cyclopropylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).