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

C19H28N4O3 — CID 122497824

IUPACN-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3C(C)C)C1
InChIInChI=1S/C19H28N4O3/c1-12(2)23-6-5-17-18(23)20-11-21-19(17)26-10-15-7-16(8-15)25-9-13(3)22-14(4)24/h5-6,11-13,15-16H,7-10H2,1-4H3,(H,22,24)/t13-,15?,16?/m0/s1
InChIKeyXGGXBUCUTWUWIE-JEYLPNPQSA-N
MW360.46 g/mol
LogP2.71
Rot. Bonds8

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

N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497824) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497824
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3C(C)C)C1
InChIInChI=1S/C19H28N4O3/c1-12(2)23-6-5-17-18(23)20-11-21-19(17)26-10-15-7-16(8-15)25-9-13(3)22-14(4)24/h5-6,11-13,15-16H,7-10H2,1-4H3,(H,22,24)/t13-,15?,16?/m0/s1
InChIKeyXGGXBUCUTWUWIE-JEYLPNPQSA-N
XLogP2.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497824) is N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2ccn3C(C)C)C1.
What is the InChIKey of N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is XGGXBUCUTWUWIE-JEYLPNPQSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-12(2)23-6-5-17-18(23)20-11-21-19(17)26-10-15-7-16(8-15)25-9-13(3)22-14(4)24/h5-6,11-13,15-16H,7-10H2,1-4H3,(H,22,24)/t13-,15?,16?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[(7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 360.46 g/mol, XLogP of 2.71, 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-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).