2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone

C18H17N7O — CID 58448818

IUPAC2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone
SMILES[C-]#[N+]c1cc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)n(C)n1
InChIInChI=1S/C18H17N7O/c1-20-17-10-15(25(2)24-17)16(26)9-12-5-7-21-13(8-12)11-23-14-4-3-6-22-18(14)19/h3-8,10,23H,9,11H2,2H3,(H2,19,22)
InChIKeyDZVYEMIRBDGIRA-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone

2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone (PubChem CID 58448818) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone
PubChem CID58448818
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone
SMILES[C-]#[N+]c1cc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)n(C)n1
InChIInChI=1S/C18H17N7O/c1-20-17-10-15(25(2)24-17)16(26)9-12-5-7-21-13(8-12)11-23-14-4-3-6-22-18(14)19/h3-8,10,23H,9,11H2,2H3,(H2,19,22)
InChIKeyDZVYEMIRBDGIRA-UHFFFAOYSA-N
XLogP2.38
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)ethanone
CID 58449119
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(5-methylfuran-2-yl)ethanone
CID 58448491
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(5-methylpyrazin-2-yl)ethanone
CID 58448836
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-quinoxalin-2-ylethanone
CID 58448444
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 70233600
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-fluoro-2-pyridinyl)ethanone
CID 58449100
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-3-fluoropyridine-2-carboxamide
CID 70234157
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 58448614
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-(5-bromothiophen-2-yl)ethanone
CID 58448850
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-chloropyridine-2-carboxamide
CID 70233906
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-quinoxalin-2-ylethanone
CID 58448620
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-1-[5-(propan-2-ylideneamino)oxypyrazin-2-yl]ethanone
CID 58448942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone (CID 58448818) is 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone is [C-]#[N+]c1cc(C(=O)Cc2ccnc(CNc3cccnc3N)c2)n(C)n1.
What is the InChIKey of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone?
The InChIKey is DZVYEMIRBDGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O/c1-20-17-10-15(25(2)24-17)16(26)9-12-5-7-21-13(8-12)11-23-14-4-3-6-22-18(14)19/h3-8,10,23H,9,11H2,2H3,(H2,19,22).
What are the key properties of 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone?
2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone has a molecular weight of 347.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-1-(3-isocyano-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 58448818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).