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

C29H39N5O4S — CID 138544401

IUPAC4-[2-[[(2S)-heptan-2-yl]amino]-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCCCCC[C@H](C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C29H39N5O4S/c1-3-4-5-6-21(2)31-29-30-20-28-26(19-27(34(28)32-29)23-7-11-24(35)12-8-23)22-9-13-25(14-10-22)39(36,37)33-15-17-38-18-16-33/h9-10,13-14,19-21,23H,3-8,11-12,15-18H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyOKXWZNZYZOXDDG-NRFANRHFSA-N
MW553.73 g/mol
LogP5.02
Rot. Bonds10

About 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

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 (PubChem CID 138544401) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[[(2S)-heptan-2-yl]amino]-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
PubChem CID138544401
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC Name4-[2-[[(2S)-heptan-2-yl]amino]-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
SMILESCCCCC[C@H](C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(C3CCC(=O)CC3)n2n1
InChIInChI=1S/C29H39N5O4S/c1-3-4-5-6-21(2)31-29-30-20-28-26(19-27(34(28)32-29)23-7-11-24(35)12-8-23)22-9-13-25(14-10-22)39(36,37)33-15-17-38-18-16-33/h9-10,13-14,19-21,23H,3-8,11-12,15-18H2,1-2H3,(H,31,32)/t21-/m0/s1
InChIKeyOKXWZNZYZOXDDG-NRFANRHFSA-N
XLogP5.02
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178755
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-[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-[(2S)-heptan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 7927777
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
4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158234481
5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-methylpyridine-2-carboxamide
CID 157433100
7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 158881651
N-butyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 5268046
N-[(1S)-2-methyl-1-(4-propylphenyl)propyl]-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 9024142
N-(6-methylheptan-2-yl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 18287855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc(C3CCC(=O)CC3)n2n1.
What is the InChIKey of 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?
The InChIKey is OKXWZNZYZOXDDG-NRFANRHFSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-3-4-5-6-21(2)31-29-30-20-28-26(19-27(34(28)32-29)23-7-11-24(35)12-8-23)22-9-13-25(14-10-22)39(36,37)33-15-17-38-18-16-33/h9-10,13-14,19-21,23H,3-8,11-12,15-18H2,1-2H3,(H,31,32)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.73 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138544401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).