(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

C21H27ClN4O3 — CID 135320786

IUPAC(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3/t15-/m0/s1
InChIKeyYTHJIFYKFQRTQQ-HNNXBMFYSA-N
MW418.93 g/mol
LogP3.81
Rot. Bonds5

About (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 135320786) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID135320786
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3/t15-/m0/s1
InChIKeyYTHJIFYKFQRTQQ-HNNXBMFYSA-N
XLogP3.81
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-amino-3-pyridinyl) 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 135320772
(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 139318703
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
CID 163406015
(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 135320872
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154591531
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
1-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-[(5-chloro-2-pyridinyl)oxy]ethanone
CID 141088441
[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl] 4-[[4-chloro-3-(dimethylaminooxy)phenyl]methyl]piperazine-1-carboxylate
CID 158723316
(5-carbamoyl-4-methyl-3-pyridinyl) (2R)-4-[(2,3-dimethylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 149140676
tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171118478

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 135320786) is (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is CC(C)Oc1cc(CN2CCN(C(=O)Oc3cncc(N)c3)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YTHJIFYKFQRTQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-14(2)28-20-8-16(4-5-19(20)22)13-25-6-7-26(15(3)12-25)21(27)29-18-9-17(23)10-24-11-18/h4-5,8-11,14-15H,6-7,12-13,23H2,1-3H3/t15-/m0/s1.
What are the key properties of (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
(5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 418.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl) (2S)-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 135320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).