tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate

C24H31N5O4 — CID 165400603

IUPACtert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate
SMILESCOc1c(N)cc(CCOCc2cccc(NC(=O)OC(C)(C)C)n2)cc1-c1ccn(C)n1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27-21-8-6-7-17(26-21)15-32-12-10-16-13-18(20-9-11-29(4)28-20)22(31-5)19(25)14-16/h6-9,11,13-14H,10,12,15,25H2,1-5H3,(H,26,27,30)
InChIKeyHYOWHSZEOBYFDJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate (PubChem CID 165400603) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate
PubChem CID165400603
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Nametert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate
SMILESCOc1c(N)cc(CCOCc2cccc(NC(=O)OC(C)(C)C)n2)cc1-c1ccn(C)n1
InChIInChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27-21-8-6-7-17(26-21)15-32-12-10-16-13-18(20-9-11-29(4)28-20)22(31-5)19(25)14-16/h6-9,11,13-14H,10,12,15,25H2,1-5H3,(H,26,27,30)
InChIKeyHYOWHSZEOBYFDJ-UHFFFAOYSA-N
XLogP4.18
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethylsulfonylmethyl]-2-pyridinyl]carbamate
CID 175803848
tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400606
tert-butyl N-[6-[[3-[[2-chloro-5-(methylcarbamoyl)-4-pyridinyl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-2-pyridinyl]carbamate
CID 171437020
tert-butyl N-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-pyridinyl]carbamate
CID 140879192
tert-butyl N-[6-[[3-amino-5-(1-cyclopropyl-1,2,4-triazol-3-yl)-4-methoxyphenyl]methoxymethyl]-4-fluoro-2-pyridinyl]carbamate
CID 171437472
tert-butyl N-[6-(2-hydroxyethyl)-2-pyridinyl]carbamate
CID 22347558
tert-butyl N-[6-[(dimethylamino)methyl]-2-pyridinyl]carbamate
CID 178156276
[4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid
CID 175492112
methyl 3,3-dimethyl-4-[4-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]ethoxy]phenyl]butanoate
CID 12018747
tert-butyl N-[6-[2-[6-(3,5-dimethoxyphenyl)-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-2-pyridinyl]carbamate
CID 140782230
tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
CID 143574272
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate (CID 165400603) is tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate is COc1c(N)cc(CCOCc2cccc(NC(=O)OC(C)(C)C)n2)cc1-c1ccn(C)n1.
What is the InChIKey of tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate?
The InChIKey is HYOWHSZEOBYFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-24(2,3)33-23(30)27-21-8-6-7-17(26-21)15-32-12-10-16-13-18(20-9-11-29(4)28-20)22(31-5)19(25)14-16/h6-9,11,13-14H,10,12,15,25H2,1-5H3,(H,26,27,30).
What are the key properties of tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[3-amino-4-methoxy-5-(1-methylpyrazol-3-yl)phenyl]ethoxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 165400603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).