[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid

C23H21N5O4 — CID 69279537

IUPAC[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid
SMILESCOCOc1ccccc1-c1cc(-c2cccc(C/N=C/NC(=O)O)c2)c(C#N)c(N)n1
InChIInChI=1S/C23H21N5O4/c1-31-14-32-21-8-3-2-7-17(21)20-10-18(19(11-24)22(25)28-20)16-6-4-5-15(9-16)12-26-13-27-23(29)30/h2-10,13H,12,14H2,1H3,(H2,25,28)(H,26,27)(H,29,30)
InChIKeyVXJFADWVPRDSHR-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.65
Rot. Bonds8

About [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid

[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid (PubChem CID 69279537) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid.

Molecular Properties

Compound Name[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid
PubChem CID69279537
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid
SMILESCOCOc1ccccc1-c1cc(-c2cccc(C/N=C/NC(=O)O)c2)c(C#N)c(N)n1
InChIInChI=1S/C23H21N5O4/c1-31-14-32-21-8-3-2-7-17(21)20-10-18(19(11-24)22(25)28-20)16-6-4-5-15(9-16)12-26-13-27-23(29)30/h2-10,13H,12,14H2,1H3,(H2,25,28)(H,26,27)(H,29,30)
InChIKeyVXJFADWVPRDSHR-UHFFFAOYSA-N
XLogP3.65
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methylamino]-3-oxopropyl]carbamate
CID 91043736
N-[3-[2-amino-3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]-2-(dimethylamino)acetamide
CID 68957090
N-[4-[2-amino-3-cyano-6-(2-methoxyphenyl)-4-pyridinyl]phenyl]acetamide
CID 5153682
3-[3-cyano-6-[4-fluoro-2-(methoxymethoxy)phenyl]-2-[(2-methoxybenzoyl)amino]-4-pyridinyl]benzoic acid
CID 68957967
2-[2-[6-amino-5-cyano-4-(2,4-dimethoxy-3-methylphenyl)-2-pyridinyl]phenoxy]acetamide;formic acid
CID 171339557
N-[4-(3-aminophenyl)-6-[4-chloro-2-(methoxymethoxy)phenyl]-3-cyano-2-pyridinyl]-1,2-oxazole-5-carboxamide
CID 68953110
2-amino-4-(2-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231002
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-amino-4-(3-fluorophenyl)-6-(2-methylphenyl)pyridine-3-carbonitrile
CID 5230179
2-amino-4-(3-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231001
N-[3-cyano-6-[2-(methoxymethoxy)phenyl]-5-methyl-4-(3-nitrophenyl)-2-pyridinyl]furan-2-carboxamide
CID 68954979
N-[4-(2-amino-3-cyano-6-phenyl-4-pyridinyl)phenyl]acetamide
CID 3351971

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid?
The IUPAC name of [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid (CID 69279537) is [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid.
What is the SMILES notation for [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid?
The canonical SMILES for [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid is COCOc1ccccc1-c1cc(-c2cccc(C/N=C/NC(=O)O)c2)c(C#N)c(N)n1.
What is the InChIKey of [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid?
The InChIKey is VXJFADWVPRDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-31-14-32-21-8-3-2-7-17(21)20-10-18(19(11-24)22(25)28-20)16-6-4-5-15(9-16)12-26-13-27-23(29)30/h2-10,13H,12,14H2,1H3,(H2,25,28)(H,26,27)(H,29,30).
What are the key properties of [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid?
[3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid has a molecular weight of 431.45 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-3-cyano-6-[2-(methoxymethoxy)phenyl]-4-pyridinyl]phenyl]methyliminomethylcarbamic acid is sourced from PubChem (CID 69279537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).