N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C21H27N5O3 — CID 122497781

IUPACN-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C#N)cn3CC2CC2)C1
InChIInChI=1S/C21H27N5O3/c1-13(25-14(2)27)10-28-18-5-16(6-18)11-29-21-19-17(7-22)9-26(8-15-3-4-15)20(19)23-12-24-21/h9,12-13,15-16,18H,3-6,8,10-11H2,1-2H3,(H,25,27)/t13-,16?,18?/m0/s1
InChIKeyVGWDXEGLFBQAAT-BELGNNRLSA-N
MW397.48 g/mol
LogP2.41
Rot. Bonds9

About N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497781) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497781
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C#N)cn3CC2CC2)C1
InChIInChI=1S/C21H27N5O3/c1-13(25-14(2)27)10-28-18-5-16(6-18)11-29-21-19-17(7-22)9-26(8-15-3-4-15)20(19)23-12-24-21/h9,12-13,15-16,18H,3-6,8,10-11H2,1-2H3,(H,25,27)/t13-,16?,18?/m0/s1
InChIKeyVGWDXEGLFBQAAT-BELGNNRLSA-N
XLogP2.41
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497781) is N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C#N)cn3CC2CC2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is VGWDXEGLFBQAAT-BELGNNRLSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-13(25-14(2)27)10-28-18-5-16(6-18)11-29-21-19-17(7-22)9-26(8-15-3-4-15)20(19)23-12-24-21/h9,12-13,15-16,18H,3-6,8,10-11H2,1-2H3,(H,25,27)/t13-,16?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-cyano-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).