4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine

C43H44N14O2S — CID 157130075

IUPAC4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.Nc1ccncc1.S=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C22H21N7OS.C16H17N5O.C5H6N2/c31-22(25-18-7-9-23-10-8-18)24-17-5-3-16(4-6-17)20-26-21(28-12-14-30-15-13-28)19-2-1-11-29(19)27-20;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;6-5-1-3-7-4-2-5/h1-11H,12-15H2,(H2,23,24,25,31);1-7H,8-11,17H2;1-4H,(H2,6,7)
InChIKeyAIYSIOCBDBRIFF-UHFFFAOYSA-N
MW820.99 g/mol
LogP5.92
Rot. Bonds6

About 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine

4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine (PubChem CID 157130075) has the molecular formula C43H44N14O2S and a molecular weight of 820.99 g/mol. Its IUPAC name is 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine.

Molecular Properties

Compound Name4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine
PubChem CID157130075
Molecular FormulaC43H44N14O2S
Molecular Weight820.99 g/mol
Exact Mass820.35
IUPAC Name4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.Nc1ccncc1.S=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C22H21N7OS.C16H17N5O.C5H6N2/c31-22(25-18-7-9-23-10-8-18)24-17-5-3-16(4-6-17)20-26-21(28-12-14-30-15-13-28)19-2-1-11-29(19)27-20;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;6-5-1-3-7-4-2-5/h1-11H,12-15H2,(H2,23,24,25,31);1-7H,8-11,17H2;1-4H,(H2,6,7)
InChIKeyAIYSIOCBDBRIFF-UHFFFAOYSA-N
XLogP5.92
TPSA187.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.99
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine with MolForge

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Related Compounds

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3-(2-benzyl-1H-benzo[d]imidazol-6-yl)-1-((trans)-4-morpholinocyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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Wye-687
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4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
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CID 44232914
5-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-1,3-dihydro-benzoimidazol-2-one
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US9266891, III-19
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5-[4-(Aminomethyl)-1-piperidinyl]-1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11568346

Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine?
The IUPAC name of 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine (CID 157130075) is 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine.
What is the SMILES notation for 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine?
The canonical SMILES for 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine is Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.Nc1ccncc1.S=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine?
The InChIKey is AIYSIOCBDBRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7OS.C16H17N5O.C5H6N2/c31-22(25-18-7-9-23-10-8-18)24-17-5-3-16(4-6-17)20-26-21(28-12-14-30-15-13-28)19-2-1-11-29(19)27-20;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;6-5-1-3-7-4-2-5/h1-11H,12-15H2,(H2,23,24,25,31);1-7H,8-11,17H2;1-4H,(H2,6,7).
What are the key properties of 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine?
4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine has a molecular weight of 820.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline;1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-4-ylthiourea;pyridin-4-amine is sourced from PubChem (CID 157130075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).