methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate

C20H25N5O3 — CID 118429757

IUPACmethyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/t20-/m0/s1
InChIKeyHDBIRBUHIXXLDF-FQEVSTJZSA-N
MW383.45 g/mol
LogP3.34
Rot. Bonds7

About methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate

methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 118429757) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate
PubChem CID118429757
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/t20-/m0/s1
InChIKeyHDBIRBUHIXXLDF-FQEVSTJZSA-N
XLogP3.34
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate (CID 118429757) is methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C#N)c2)ccn1.
What is the InChIKey of methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is HDBIRBUHIXXLDF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13(2)9-20(3,22)12-28-18-15(10-21)7-16(11-24-18)14-5-6-23-17(8-14)25-19(26)27-4/h5-8,11,13H,9,12,22H2,1-4H3,(H,23,25,26)/t20-/m0/s1.
What are the key properties of methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate?
methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-[(2S)-2-amino-2,4-dimethylpentoxy]-5-cyano-3-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).