[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid

C21H26N4O3 — CID 135325646

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1C#N
InChIInChI=1S/C21H26N4O3/c1-14(2)11-21(3,23)13-28-18-6-5-15(9-17(18)12-22)16-7-8-24-19(10-16)25(4)20(26)27/h5-10,14H,11,13,23H2,1-4H3,(H,26,27)/t21-/m0/s1
InChIKeyAMOVAMRIXLKSTF-NRFANRHFSA-N
MW382.46 g/mol
LogP3.88
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 135325646) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID135325646
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1C#N
InChIInChI=1S/C21H26N4O3/c1-14(2)11-21(3,23)13-28-18-6-5-15(9-17(18)12-22)16-7-8-24-19(10-16)25(4)20(26)27/h5-10,14H,11,13,23H2,1-4H3,(H,26,27)/t21-/m0/s1
InChIKeyAMOVAMRIXLKSTF-NRFANRHFSA-N
XLogP3.88
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673
[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325635
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325620
tert-butyl N-[5-[4-(2-amino-2,4-dimethylpentoxy)-3-cyanophenyl]pyridazin-3-yl]-N-methoxycarbonylcarbamate
CID 175068585
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
CID 137350692
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl] N-methylcarbamate
CID 175073241
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)benzonitrile;7-bromo-2-methyl-1H-imidazo[4,5-b]pyridine
CID 158460179
2-[(2S)-2-amino-2,4-dimethylpentoxy]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzonitrile
CID 137459390
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl] carbamate
CID 175072590

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid (CID 135325646) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)c2)cc1C#N.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is AMOVAMRIXLKSTF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(2)11-21(3,23)13-28-18-6-5-15(9-17(18)12-22)16-7-8-24-19(10-16)25(4)20(26)27/h5-10,14H,11,13,23H2,1-4H3,(H,26,27)/t21-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 382.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 135325646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).