N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine

C21H23N7O2 — CID 143980568

IUPACN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine
SMILESC#CCCOc1cnc(C)cn1.Nc1ncccc1NCc1cc(NC=O)ccn1
InChIInChI=1S/C12H13N5O.C9H10N2O/c13-12-11(2-1-4-15-12)16-7-10-6-9(17-8-18)3-5-14-10;1-3-4-5-12-9-7-10-8(2)6-11-9/h1-6,8,16H,7H2,(H2,13,15)(H,14,17,18);1,6-7H,4-5H2,2H3
InChIKeyYKNNPEZLSGXQPE-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.43
Rot. Bonds8

About N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine

N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine (PubChem CID 143980568) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine.

Molecular Properties

Compound NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine
PubChem CID143980568
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine
SMILESC#CCCOc1cnc(C)cn1.Nc1ncccc1NCc1cc(NC=O)ccn1
InChIInChI=1S/C12H13N5O.C9H10N2O/c13-12-11(2-1-4-15-12)16-7-10-6-9(17-8-18)3-5-14-10;1-3-4-5-12-9-7-10-8(2)6-11-9/h1-6,8,16H,7H2,(H2,13,15)(H,14,17,18);1,6-7H,4-5H2,2H3
InChIKeyYKNNPEZLSGXQPE-UHFFFAOYSA-N
XLogP2.43
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine?
The IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine (CID 143980568) is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine.
What is the SMILES notation for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine?
The canonical SMILES for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine is C#CCCOc1cnc(C)cn1.Nc1ncccc1NCc1cc(NC=O)ccn1.
What is the InChIKey of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine?
The InChIKey is YKNNPEZLSGXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O.C9H10N2O/c13-12-11(2-1-4-15-12)16-7-10-6-9(17-8-18)3-5-14-10;1-3-4-5-12-9-7-10-8(2)6-11-9/h1-6,8,16H,7H2,(H2,13,15)(H,14,17,18);1,6-7H,4-5H2,2H3.
What are the key properties of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine?
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine has a molecular weight of 405.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]formamide;2-but-3-ynoxy-5-methylpyrazine is sourced from PubChem (CID 143980568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).