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

C28H46N6O2 — CID 138544519

IUPAC5-[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
SMILESCCCCCC(C)Nc1ncc2c(N3CCC(N(C)C)CC3)cc(C3CCC4(CC3)OCCO4)n2n1
InChIInChI=1S/C28H46N6O2/c1-5-6-7-8-21(2)30-27-29-20-26-25(33-15-11-23(12-16-33)32(3)4)19-24(34(26)31-27)22-9-13-28(14-10-22)35-17-18-36-28/h19-23H,5-18H2,1-4H3,(H,30,31)
InChIKeyHHNQPIDIZVHGNX-UHFFFAOYSA-N
MW498.72 g/mol
LogP5.04
Rot. Bonds9

About 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

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 (PubChem CID 138544519) has the molecular formula C28H46N6O2 and a molecular weight of 498.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID138544519
Molecular FormulaC28H46N6O2
Molecular Weight498.72 g/mol
Exact Mass498.37
IUPAC Name5-[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
SMILESCCCCCC(C)Nc1ncc2c(N3CCC(N(C)C)CC3)cc(C3CCC4(CC3)OCCO4)n2n1
InChIInChI=1S/C28H46N6O2/c1-5-6-7-8-21(2)30-27-29-20-26-25(33-15-11-23(12-16-33)32(3)4)19-24(34(26)31-27)22-9-13-28(14-10-22)35-17-18-36-28/h19-23H,5-18H2,1-4H3,(H,30,31)
InChIKeyHHNQPIDIZVHGNX-UHFFFAOYSA-N
XLogP5.04
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
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
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
[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)
CID 158794457
4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544543
5-(1,4-dioxaspiro[4.5]decan-8-yl)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 168907074
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544368
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178586
4-[2-[[(2S)-butan-2-yl]amino]-5-(5-methylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexane-1-carboxylic acid;1-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]ethanone
CID 159690562
5-fluoro-N-octan-2-ylpyrimidin-2-amine
CID 115750005
1-ethyl-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC(C)Nc1ncc2c(N3CCC(N(C)C)CC3)cc(C3CCC4(CC3)OCCO4)n2n1.
What is the InChIKey of 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?
The InChIKey is HHNQPIDIZVHGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N6O2/c1-5-6-7-8-21(2)30-27-29-20-26-25(33-15-11-23(12-16-33)32(3)4)19-24(34(26)31-27)22-9-13-28(14-10-22)35-17-18-36-28/h19-23H,5-18H2,1-4H3,(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 498.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138544519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).