4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C25H34FN5O — CID 138544498

IUPAC4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H34FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,21,29,32H,3-8,13-14H2,1-2H3,(H,28,30)/t17-,18?,21?/m0/s1
InChIKeyCRILHVIVZRCFOB-XPQZIERPSA-N
MW439.58 g/mol
LogP6.01
Rot. Bonds9

About 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 138544498) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID138544498
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C25H34FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,21,29,32H,3-8,13-14H2,1-2H3,(H,28,30)/t17-,18?,21?/m0/s1
InChIKeyCRILHVIVZRCFOB-XPQZIERPSA-N
XLogP6.01
TPSA74.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

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-[5-[4-fluoro-2-[4-[2-[[(2S)-heptan-2-yl]amino]-5-[(1-methylpiperidin-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyanilino]-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178748
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
4-[5-bromo-2-(4-methoxybutan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138553737
4-[5-bromo-2-(1-methoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544402
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
4-[5-bromo-2-[1-(trideuteriomethoxy)propan-2-ylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155164697
[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
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
4-[5-[2-(cyclopentylmethyl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158549649
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 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) is 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is CCCCC[C@H](C)Nc1ncc2c(Nc3ccc(F)cc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is CRILHVIVZRCFOB-XPQZIERPSA-N. The full InChI is InChI=1S/C25H34FN5O/c1-3-4-5-6-17(2)28-25-27-16-24-22(29-20-11-9-19(26)10-12-20)15-23(31(24)30-25)18-7-13-21(32)14-8-18/h9-12,15-18,21,29,32H,3-8,13-14H2,1-2H3,(H,28,30)/t17-,18?,21?/m0/s1.
What are the key properties of 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 439.58 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 138544498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).