7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H34N4O2 — CID 138544466

IUPAC7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCCCC[C@H](C)NC1=NCc2ccc(C3CCC4(CC3)OCCO4)n2N1
InChIInChI=1S/C21H34N4O2/c1-3-4-5-6-16(2)23-20-22-15-18-7-8-19(25(18)24-20)17-9-11-21(12-10-17)26-13-14-27-21/h7-8,16-17H,3-6,9-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyYFMRQYICUPBDGQ-INIZCTEOSA-N
MW374.53 g/mol
LogP3.86
Rot. Bonds6

About 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine

7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 138544466) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID138544466
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCCCCC[C@H](C)NC1=NCc2ccc(C3CCC4(CC3)OCCO4)n2N1
InChIInChI=1S/C21H34N4O2/c1-3-4-5-6-16(2)23-20-22-15-18-7-8-19(25(18)24-20)17-9-11-21(12-10-17)26-13-14-27-21/h7-8,16-17H,3-6,9-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyYFMRQYICUPBDGQ-INIZCTEOSA-N
XLogP3.86
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Related Compounds

5-[4-(dimethylamino)piperidin-1-yl]-7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-heptan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 138544519
N-hexyl-N-methyl-1,4-dioxaspiro[4.5]decan-8-amine
CID 79120485
N-heptan-2-yl-2-methylpyrazol-3-amine
CID 115921288
N-heptan-2-yl-3-(4-methylphenyl)cyclobutan-1-amine
CID 43635717
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-[2-[[(2S)-heptan-2-yl]amino]-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544401
decane;1,4-dioxaspiro[4.5]decan-8-ylmethanol
CID 162007927
5-cyclopropyl-1-heptan-2-ylimidazole
CID 116811645
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
1-butyl-N-heptan-2-yl-4-methylimidazol-2-amine
CID 106568860
4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544498
4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544418

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 138544466) is 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine is CCCCC[C@H](C)NC1=NCc2ccc(C3CCC4(CC3)OCCO4)n2N1.
What is the InChIKey of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is YFMRQYICUPBDGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-4-5-6-16(2)23-20-22-15-18-7-8-19(25(18)24-20)17-9-11-21(12-10-17)26-13-14-27-21/h7-8,16-17H,3-6,9-15H2,1-2H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine?
7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 374.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxaspiro[4.5]decan-8-yl)-N-[(2S)-heptan-2-yl]-1,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 138544466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).