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

C21H30N4O3 — CID 122497594

IUPACN-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C)cn3CC2CC2)C1
InChIInChI=1S/C21H30N4O3/c1-13-8-25(9-16-4-5-16)20-19(13)21(23-12-22-20)28-11-17-6-18(7-17)27-10-14(2)24-15(3)26/h8,12,14,16-18H,4-7,9-11H2,1-3H3,(H,24,26)/t14-,17?,18?/m0/s1
InChIKeyHBAXBLVWQQYWAU-NNGSBXSVSA-N
MW386.50 g/mol
LogP2.85
Rot. Bonds9

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

N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497594) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497594
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C)cn3CC2CC2)C1
InChIInChI=1S/C21H30N4O3/c1-13-8-25(9-16-4-5-16)20-19(13)21(23-12-22-20)28-11-17-6-18(7-17)27-10-14(2)24-15(3)26/h8,12,14,16-18H,4-7,9-11H2,1-3H3,(H,24,26)/t14-,17?,18?/m0/s1
InChIKeyHBAXBLVWQQYWAU-NNGSBXSVSA-N
XLogP2.85
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.85
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-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497594) is N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc3c2c(C)cn3CC2CC2)C1.
What is the InChIKey of N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is HBAXBLVWQQYWAU-NNGSBXSVSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13-8-25(9-16-4-5-16)20-19(13)21(23-12-22-20)28-11-17-6-18(7-17)27-10-14(2)24-15(3)26/h8,12,14,16-18H,4-7,9-11H2,1-3H3,(H,24,26)/t14-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[7-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.85, 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-(cyclopropylmethyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).