2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine

C23H21N9O — CID 153499686

IUPAC2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
SMILES[C-]#[N+]/N=C(\Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21N9O/c1-24-29-23(27-19-4-2-10-25-16-19)26-18-8-6-17(7-9-18)21-28-22(31-12-14-33-15-13-31)20-5-3-11-32(20)30-21/h2-11,16H,12-15H2,(H2,26,27,29)
InChIKeySIHNBKFTQPFCGP-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.34
Rot. Bonds4

About 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine

2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine (PubChem CID 153499686) has the molecular formula C23H21N9O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
PubChem CID153499686
Molecular FormulaC23H21N9O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
SMILES[C-]#[N+]/N=C(\Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1
InChIInChI=1S/C23H21N9O/c1-24-29-23(27-19-4-2-10-25-16-19)26-18-8-6-17(7-9-18)21-28-22(31-12-14-33-15-13-31)20-5-3-11-32(20)30-21/h2-11,16H,12-15H2,(H2,26,27,29)
InChIKeySIHNBKFTQPFCGP-UHFFFAOYSA-N
XLogP3.34
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 146670460
1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
CID 153499684
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420462
1-(2-cyanoethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420362
cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 158655458
1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 166969861
N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
methane;(3-methyloxetan-3-yl)methanamine;1-[(3-methyloxetan-3-yl)methyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 159837161
1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 145420371
1-(1,3-dihydroxypropan-2-yl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;bis(1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea);1-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-[4-(piperazine-1-carbonyl)phenyl]urea;1-[4-[4-morpholin-4-yl-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-pyridin-3-ylurea
CID 163422290
6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1H-benzimidazol-2-amine
CID 145420345
4-[[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoylamino]-N-pyridin-3-ylbenzamide
CID 68639799

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine (CID 153499686) is 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine is [C-]#[N+]/N=C(\Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1)Nc1cccnc1.
What is the InChIKey of 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
The InChIKey is SIHNBKFTQPFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O/c1-24-29-23(27-19-4-2-10-25-16-19)26-18-8-6-17(7-9-18)21-28-22(31-12-14-33-15-13-31)20-5-3-11-32(20)30-21/h2-11,16H,12-15H2,(H2,26,27,29).
What are the key properties of 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine?
2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine has a molecular weight of 439.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 153499686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).